forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3691 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
4a63d33e56
commit
2e51680815
|
|
@ -0,0 +1,120 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# Big colloid particles and small LJ particles
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.01
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 30 0 30 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -5) to (300 300 5)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 900 atoms
|
||||
|
||||
set group all type/fraction 2 0.96 23984
|
||||
861 settings made for type/fraction
|
||||
|
||||
mass 1 9
|
||||
mass 2 1
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
# multi neighbor and comm for efficiency
|
||||
|
||||
neighbor 1 multi
|
||||
neigh_modify delay 0
|
||||
communicate multi
|
||||
|
||||
# colloid potential
|
||||
|
||||
pair_style colloid 12.5
|
||||
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
|
||||
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
|
||||
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
|
||||
|
||||
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 200 dump.colloid
|
||||
|
||||
thermo_style custom step temp epair etotal press vol
|
||||
thermo 1000
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.84805 Mbytes
|
||||
Step Temp E_pair TotEng Press Volume
|
||||
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
|
||||
1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02
|
||||
2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293
|
||||
3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265
|
||||
4000 2.0978894 0.0081401736 2.1036985 0.049192217 41664.559
|
||||
5000 2.0428684 -0.00010722124 2.0404914 0.069391752 27239.613
|
||||
6000 2.0019359 0.0031628998 2.0028745 0.094013179 20369.423
|
||||
7000 1.9859909 0.0083584854 1.9921427 0.11907545 16950.719
|
||||
8000 1.9844995 0.018823846 2.0011183 0.15140382 14935.157
|
||||
9000 2.0136412 0.0025888284 2.0139927 0.1508535 13559.132
|
||||
10000 2.024979 -0.0013617278 2.0213673 0.15704325 12420.294
|
||||
11000 2.0057261 0.014666062 2.0181636 0.19581308 11367.173
|
||||
12000 1.9956708 0.027177644 2.0206311 0.21321459 10459.36
|
||||
13000 1.997959 0.021344943 2.0170839 0.22767396 9688.7235
|
||||
14000 2.0053139 0.018752845 2.0218386 0.23937083 9035.5752
|
||||
15000 2.0080175 0.016121788 2.0219082 0.27453929 8472.6599
|
||||
16000 2.0134958 0.017190654 2.0284492 0.29545011 8018.8828
|
||||
17000 1.9948094 0.030593329 2.0231862 0.31639324 7660.0205
|
||||
18000 1.9888692 0.03866718 2.0253265 0.37624499 7343.9859
|
||||
19000 2.0178864 0.015784628 2.0314289 0.36208151 7023.858
|
||||
20000 1.9974336 0.034034531 2.0292487 0.36977001 6766.9639
|
||||
21000 2.0075467 0.027457169 2.0327733 0.39171127 6515.3658
|
||||
22000 1.9776525 0.056409217 2.0318644 0.45665965 6308.0579
|
||||
23000 1.9868859 0.05125969 2.035938 0.45997816 6086.0284
|
||||
24000 2.025575 0.024864929 2.0481893 0.4614688 5877.2914
|
||||
25000 2.0229719 0.02993936 2.0506635 0.43975465 5678.5742
|
||||
26000 2.0116839 0.040441814 2.0498905 0.56364223 5510.9392
|
||||
27000 1.9927671 0.056780401 2.0473333 0.5435277 5418.0519
|
||||
28000 2.0002455 0.048430948 2.0464539 0.54245177 5293.9817
|
||||
29000 2.0027552 0.045188838 2.0457187 0.59393189 5149.2915
|
||||
30000 2.0110981 0.04212224 2.0509858 0.53983977 5024.1603
|
||||
31000 2.0103074 0.040614839 2.0486886 0.59127674 4968.3476
|
||||
32000 2.0131878 0.034850997 2.0458019 0.54445776 4887.6392
|
||||
33000 1.9795396 0.06888144 2.0462216 0.65710066 4759.8655
|
||||
34000 2.0089206 0.044451973 2.0511405 0.61216346 4649.6158
|
||||
35000 1.9852871 0.070975603 2.0540568 0.67074703 4575.8914
|
||||
36000 1.9955339 0.069823373 2.06314 0.6720079 4498.8166
|
||||
37000 2.0204607 0.039300432 2.0575161 0.60707297 4445.1332
|
||||
38000 2.0066321 0.049640648 2.0540432 0.67871134 4366.3923
|
||||
39000 1.9985924 0.072532872 2.0689046 0.77767565 4275.8245
|
||||
40000 1.9910609 0.092339589 2.0811882 0.87608554 4203.2838
|
||||
41000 1.9860042 0.10022021 2.0840177 0.86512783 4157.403
|
||||
42000 2.0155072 0.068809689 2.0820775 0.80227153 4104.6347
|
||||
43000 1.9766433 0.098409454 2.0728565 0.90326816 4041.9332
|
||||
44000 1.9849649 0.075124531 2.0578839 0.90303861 3977.2148
|
||||
45000 2.016926 0.053835025 2.06852 0.93357872 3939.6486
|
||||
46000 2.0139764 0.062641204 2.0743798 0.92342056 3885.512
|
||||
47000 2.00577 0.07951429 2.0830556 0.91383738 3864.1237
|
||||
48000 2.0129787 0.091650954 2.102393 0.87567088 3815.2512
|
||||
49000 2.0113794 0.085651277 2.0947959 0.8792936 3790.0177
|
||||
50000 2.0081683 0.088519221 2.0944563 0.96671733 3739.3343
|
||||
Loop time of 12.9281 on 1 procs for 50000 steps with 900 atoms
|
||||
|
||||
Pair time (%) = 7.46432 (57.7373)
|
||||
Neigh time (%) = 1.48375 (11.477)
|
||||
Comm time (%) = 0.328302 (2.53945)
|
||||
Outpt time (%) = 0.343754 (2.65898)
|
||||
Other time (%) = 3.30794 (25.5873)
|
||||
|
||||
Nlocal: 900 ave 900 max 900 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 604 ave 604 max 604 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6045 ave 6045 max 6045 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 6045
|
||||
Ave neighs/atom = 6.71667
|
||||
Neighbor list builds = 2774
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,120 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# Big colloid particles and small LJ particles
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.01
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 30 0 30 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -5) to (300 300 5)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 900 atoms
|
||||
|
||||
set group all type/fraction 2 0.96 23984
|
||||
861 settings made for type/fraction
|
||||
|
||||
mass 1 9
|
||||
mass 2 1
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
# multi neighbor and comm for efficiency
|
||||
|
||||
neighbor 1 multi
|
||||
neigh_modify delay 0
|
||||
communicate multi
|
||||
|
||||
# colloid potential
|
||||
|
||||
pair_style colloid 12.5
|
||||
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
|
||||
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
|
||||
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
|
||||
|
||||
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 200 dump.colloid
|
||||
|
||||
thermo_style custom step temp epair etotal press vol
|
||||
thermo 1000
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.72729 Mbytes
|
||||
Step Temp E_pair TotEng Press Volume
|
||||
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
|
||||
1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02
|
||||
2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293
|
||||
3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265
|
||||
4000 2.0978894 0.0081401738 2.1036985 0.049192217 41664.559
|
||||
5000 2.0428684 -0.00010721686 2.0404914 0.069391753 27239.613
|
||||
6000 2.0019422 0.0031508864 2.0028687 0.094008052 20369.42
|
||||
7000 1.9804962 0.014232286 1.9925279 0.1213326 16950.471
|
||||
8000 1.9799939 0.02110424 1.9988982 0.14355161 14946.998
|
||||
9000 2.0086754 0.0075582088 2.0140018 0.15413456 13541.773
|
||||
10000 2.0111846 0.014837261 2.0237872 0.17815644 12376.563
|
||||
11000 2.0009867 0.023585324 2.0223487 0.18476862 11349.094
|
||||
12000 2.0081888 0.021042968 2.0270005 0.20805315 10413.786
|
||||
13000 2.0073242 0.022660628 2.0277545 0.2618024 9580.8617
|
||||
14000 2.0132995 0.011098412 2.0221609 0.24241844 8955.2796
|
||||
15000 1.9935123 0.027506763 2.018804 0.28347963 8481.1002
|
||||
16000 2.0138701 0.010098081 2.0217306 0.27116735 8101.8048
|
||||
17000 1.9961144 0.032341929 2.0262384 0.35173752 7726.2016
|
||||
18000 2.0062141 0.017727613 2.0217126 0.31815455 7335.2691
|
||||
19000 1.9722426 0.049842571 2.0198938 0.38305016 7017.8694
|
||||
20000 2.0105249 0.025718126 2.0340091 0.39144988 6741.2107
|
||||
21000 2.0202359 0.021844017 2.0398352 0.37267453 6490.7505
|
||||
22000 2.0170475 0.027363384 2.0421698 0.3980519 6260.4648
|
||||
23000 2.0002266 0.044664532 2.0426686 0.46416007 6036.0867
|
||||
24000 2.0244857 0.018602855 2.0408391 0.44083256 5860.8857
|
||||
25000 2.0155484 0.026604773 2.0399137 0.45089025 5705.4285
|
||||
26000 2.0042083 0.038741004 2.0407225 0.50867855 5561.0521
|
||||
27000 1.9890793 0.0499586 2.0368278 0.50693757 5431.3526
|
||||
28000 2.0218464 0.03042568 2.0500256 0.50915338 5263.3705
|
||||
29000 1.9873046 0.070059134 2.0551556 0.61561587 5138.5563
|
||||
30000 2.0292021 0.023123832 2.0500712 0.56287385 5021.227
|
||||
31000 1.9989274 0.056386862 2.0530932 0.62191836 4892.4219
|
||||
32000 1.9785651 0.069403334 2.04577 0.6742955 4820.7949
|
||||
33000 1.9876977 0.072553911 2.0580431 0.70765298 4749.2349
|
||||
34000 1.9947836 0.07320354 2.0657708 0.70095294 4667.4497
|
||||
35000 2.0136399 0.058792128 2.0701947 0.70766639 4572.4829
|
||||
36000 2.0168328 0.054366679 2.0689586 0.72746701 4465.383
|
||||
37000 2.0156725 0.058393266 2.0718261 0.67356394 4423.8328
|
||||
38000 2.0069983 0.063326137 2.0680945 0.69973651 4367.1573
|
||||
39000 1.9848816 0.069121229 2.0517974 0.8203791 4284.988
|
||||
40000 2.0023359 0.060995146 2.0611062 0.79316005 4178.2125
|
||||
41000 1.993631 0.070869533 2.0622854 0.83534613 4125.4539
|
||||
42000 1.9734126 0.092315085 2.063535 0.90817003 4122.7493
|
||||
43000 1.9855237 0.090960071 2.0742776 0.85735304 4071.5294
|
||||
44000 2.0136311 0.069947968 2.0813417 0.84905758 3994.5619
|
||||
45000 2.0118382 0.068803927 2.0784067 0.80982528 3931.1881
|
||||
46000 2.0567836 0.034733386 2.0892317 0.82276486 3901.416
|
||||
47000 1.990275 0.091141439 2.079205 0.9321676 3851.0061
|
||||
48000 2.0059895 0.081535957 2.0852966 0.8686178 3826.0905
|
||||
49000 2.0276188 0.060350089 2.085716 0.89407727 3786.439
|
||||
50000 2.0129898 0.0842833 2.0950365 0.98615893 3740.8972
|
||||
Loop time of 28.5106 on 4 procs for 50000 steps with 900 atoms
|
||||
|
||||
Pair time (%) = 2.29112 (8.03604)
|
||||
Neigh time (%) = 0.42835 (1.50242)
|
||||
Comm time (%) = 14.4108 (50.5454)
|
||||
Outpt time (%) = 0.368388 (1.29211)
|
||||
Other time (%) = 11.0119 (38.624)
|
||||
|
||||
Nlocal: 225 ave 245 max 205 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Nghost: 310.5 ave 320 max 292 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
Neighs: 1501 ave 1612 max 1344 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
|
||||
Total # of neighbors = 6004
|
||||
Ave neighs/atom = 6.67111
|
||||
Neighbor list builds = 2778
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,120 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# Big colloid particles and small LJ particles
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.01
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 30 0 30 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -5) to (300 300 5)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 900 atoms
|
||||
|
||||
set group all type/fraction 2 0.96 23984
|
||||
861 settings made for type/fraction
|
||||
|
||||
mass 1 9
|
||||
mass 2 1
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
# multi neighbor and comm for efficiency
|
||||
|
||||
neighbor 1 multi
|
||||
neigh_modify delay 0
|
||||
communicate multi
|
||||
|
||||
# colloid potential
|
||||
|
||||
pair_style colloid 12.5
|
||||
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
|
||||
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
|
||||
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
|
||||
|
||||
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 200 dump.colloid
|
||||
|
||||
thermo_style custom step temp epair etotal press vol
|
||||
thermo 1000
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.84805 Mbytes
|
||||
Step Temp E_pair TotEng Press Volume
|
||||
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
|
||||
1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02
|
||||
2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293
|
||||
3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265
|
||||
4000 2.0978894 0.0081401736 2.1036985 0.049192217 41664.559
|
||||
5000 2.0428684 -0.00010722124 2.0404914 0.069391752 27239.613
|
||||
6000 2.0019359 0.0031629011 2.0028745 0.094013179 20369.423
|
||||
7000 1.9859909 0.0083584339 1.9921427 0.11907542 16950.719
|
||||
8000 1.9832826 0.019951056 2.00103 0.15009141 14934.808
|
||||
9000 2.007585 0.0072375678 2.012592 0.14953527 13558.338
|
||||
10000 2.0259435 0.0016337814 2.0253262 0.15637743 12401.031
|
||||
11000 2.0105051 0.014904466 2.0231757 0.19705414 11328.74
|
||||
12000 2.0093272 0.0070162508 2.0141109 0.20057013 10443.614
|
||||
13000 2.0172025 0.0044248294 2.019386 0.21618275 9663.6577
|
||||
14000 1.9885379 0.035054758 2.0213832 0.27344 9045.3635
|
||||
15000 1.998542 0.032944317 2.0292657 0.2882141 8531.3574
|
||||
16000 2.0270967 0.010374314 2.0352187 0.28692376 8063.0829
|
||||
17000 2.0087212 0.019376821 2.0258661 0.29693187 7715.1446
|
||||
18000 2.0095494 0.017859203 2.0251758 0.32216506 7309.0033
|
||||
19000 2.0006512 0.029832513 2.0282608 0.34920287 6963.1205
|
||||
20000 1.9965962 0.039618087 2.0339959 0.3770502 6702.7378
|
||||
21000 1.9980353 0.042083707 2.037899 0.39610541 6492.7199
|
||||
22000 2.0224195 0.018472461 2.0386448 0.39700798 6267.6418
|
||||
23000 2.0048375 0.034993203 2.0376031 0.46759268 6041.2459
|
||||
24000 1.9910883 0.049603243 2.0384792 0.51773615 5822.59
|
||||
25000 2.0126414 0.039074684 2.0494798 0.47641523 5662.4045
|
||||
26000 2.0242174 0.029277444 2.0512457 0.47905687 5549.7868
|
||||
27000 1.9950956 0.052523414 2.0454023 0.53068138 5421.5395
|
||||
28000 1.981477 0.058076755 2.0373521 0.53959851 5275.8228
|
||||
29000 2.0024747 0.038320732 2.0385705 0.52224452 5134.06
|
||||
30000 2.0007792 0.047760615 2.0463167 0.63145756 5036.1307
|
||||
31000 2.0019036 0.055940559 2.0556198 0.59651016 4926.361
|
||||
32000 1.9934484 0.060276128 2.0515096 0.64266026 4830.4621
|
||||
33000 1.9908726 0.063870788 2.0525313 0.69586484 4739.2709
|
||||
34000 2.0073498 0.053511449 2.0586308 0.6149679 4675.1487
|
||||
35000 2.0303562 0.03519066 2.0632909 0.62989508 4584.6423
|
||||
36000 2.0056438 0.061207778 2.0646231 0.67282363 4486.0405
|
||||
37000 1.9973662 0.071703731 2.0668506 0.70279674 4403.9761
|
||||
38000 2.0141467 0.061219376 2.0731281 0.76079208 4350.9674
|
||||
39000 2.0220074 0.047129374 2.0668901 0.70712043 4303.3537
|
||||
40000 2.0429464 0.038774254 2.0794508 0.69745869 4217.7011
|
||||
41000 2.013036 0.07198376 2.082783 0.79269295 4161.6299
|
||||
42000 2.0336931 0.04101004 2.0724435 0.74401743 4125.1756
|
||||
43000 1.9944078 0.07334152 2.0655333 0.8718649 4069.478
|
||||
44000 1.969516 0.10437628 2.0717039 0.91962914 3989.4169
|
||||
45000 1.9881846 0.09799424 2.0839697 0.88896958 3960.0161
|
||||
46000 1.9698174 0.12257187 2.0902006 1.0056165 3898.8593
|
||||
47000 2.0088631 0.07294967 2.0795807 0.91234274 3860.7266
|
||||
48000 1.9900847 0.090683919 2.0785574 1.030267 3828.8677
|
||||
49000 1.979942 0.089347932 2.06709 0.89972418 3792.6116
|
||||
50000 2.0021028 0.083091671 2.0829699 0.92297934 3745.8376
|
||||
Loop time of 13.6269 on 1 procs for 50000 steps with 900 atoms
|
||||
|
||||
Pair time (%) = 7.92059 (58.1247)
|
||||
Neigh time (%) = 1.62628 (11.9344)
|
||||
Comm time (%) = 0.388837 (2.85346)
|
||||
Outpt time (%) = 0.345151 (2.53286)
|
||||
Other time (%) = 3.34603 (24.5546)
|
||||
|
||||
Nlocal: 900 ave 900 max 900 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 498 ave 498 max 498 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6196 ave 6196 max 6196 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 6196
|
||||
Ave neighs/atom = 6.88444
|
||||
Neighbor list builds = 2769
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,120 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# Big colloid particles and small LJ particles
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.01
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 30 0 30 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -5) to (300 300 5)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 900 atoms
|
||||
|
||||
set group all type/fraction 2 0.96 23984
|
||||
861 settings made for type/fraction
|
||||
|
||||
mass 1 9
|
||||
mass 2 1
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
# multi neighbor and comm for efficiency
|
||||
|
||||
neighbor 1 multi
|
||||
neigh_modify delay 0
|
||||
communicate multi
|
||||
|
||||
# colloid potential
|
||||
|
||||
pair_style colloid 12.5
|
||||
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
|
||||
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
|
||||
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
|
||||
|
||||
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 200 dump.colloid
|
||||
|
||||
thermo_style custom step temp epair etotal press vol
|
||||
thermo 1000
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.72729 Mbytes
|
||||
Step Temp E_pair TotEng Press Volume
|
||||
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
|
||||
1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02
|
||||
2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293
|
||||
3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265
|
||||
4000 2.0978894 0.0081401739 2.1036985 0.049192217 41664.559
|
||||
5000 2.0428684 -0.00010721795 2.0404914 0.069391752 27239.613
|
||||
6000 2.0019425 0.0031728852 2.002891 0.094016766 20369.427
|
||||
7000 1.9828854 0.011207105 1.9918893 0.1199569 16949.713
|
||||
8000 1.9870461 0.011407921 1.9962462 0.13595355 14937.99
|
||||
9000 2.0085955 0.0027457564 2.0091095 0.15136502 13514.043
|
||||
10000 2.0238258 -0.0021763313 2.0194008 0.15758682 12357.414
|
||||
11000 2.0241766 0.0039986104 2.0259261 0.18329195 11332.747
|
||||
12000 2.004613 0.015391976 2.0177776 0.21538687 10470.543
|
||||
13000 1.9815879 0.036006594 2.0153927 0.24919811 9695.0898
|
||||
14000 2.0024493 0.013710169 2.0139345 0.25566922 8985.1219
|
||||
15000 2.0043484 0.015214665 2.017336 0.27202849 8433.6955
|
||||
16000 2.0007065 0.03736609 2.0358496 0.31398062 7977.3796
|
||||
17000 1.9974488 0.035224172 2.0304536 0.3323164 7632.0346
|
||||
18000 1.9822094 0.052533381 2.0325403 0.37760822 7337.8994
|
||||
19000 1.9833033 0.046831681 2.0279314 0.36661606 7031.4607
|
||||
20000 2.0225167 0.0097272078 2.0299966 0.34334951 6731.6068
|
||||
21000 2.0036051 0.027880451 2.0292593 0.39374216 6461.4285
|
||||
22000 2.0022247 0.032498478 2.0324985 0.43373127 6236.6369
|
||||
23000 2.0125715 0.028394062 2.0387293 0.41815378 6053.4071
|
||||
24000 2.021757 0.022936152 2.0424468 0.44080828 5873.0216
|
||||
25000 2.0024031 0.04338606 2.0435643 0.45167645 5718.7978
|
||||
26000 2.0166444 0.027021639 2.0414253 0.47976045 5577.4503
|
||||
27000 1.9900556 0.055208774 2.0430532 0.54869714 5439.5717
|
||||
28000 2.0188715 0.028299318 2.0449276 0.49992186 5295.0928
|
||||
29000 1.9792633 0.061723057 2.0387871 0.59696941 5182.4028
|
||||
30000 2.0056051 0.043115969 2.0464926 0.57166482 5039.9187
|
||||
31000 1.9961677 0.049238121 2.0431878 0.59159988 4902.7896
|
||||
32000 2.0319099 0.02358262 2.0532348 0.5628705 4802.0848
|
||||
33000 2.0170639 0.037400766 2.0522235 0.603712 4727.3304
|
||||
34000 1.9852792 0.073907076 2.0569804 0.65848142 4654.7451
|
||||
35000 1.9613793 0.10469406 2.0638941 0.82771607 4574.4168
|
||||
36000 1.9947309 0.065174832 2.0576893 0.67622787 4509.7284
|
||||
37000 2.0122054 0.050098921 2.0600685 0.69670069 4424.3456
|
||||
38000 1.9955683 0.068611225 2.0619622 0.76891502 4350.6543
|
||||
39000 1.9918718 0.070781116 2.0604397 0.75222148 4298.0233
|
||||
40000 1.9778712 0.085963636 2.0616372 0.81014747 4230.8951
|
||||
41000 2.0038661 0.063074072 2.0647136 0.80389218 4180.8895
|
||||
42000 2.0176584 0.064544906 2.0799615 0.85048972 4131.467
|
||||
43000 2.0108234 0.073120026 2.0817092 0.84283763 4098.7267
|
||||
44000 2.0072897 0.076129923 2.0811893 0.92920494 4023.507
|
||||
45000 2.0018853 0.075521424 2.0751824 0.9362977 3942.996
|
||||
46000 1.9964925 0.077345505 2.0716197 0.81819745 3892.6373
|
||||
47000 2.0159247 0.060090634 2.0737754 0.87254182 3851.5981
|
||||
48000 2.0013981 0.091124246 2.0902986 0.90418126 3813.9809
|
||||
49000 1.9609979 0.13424526 2.0930643 1.1125922 3775.5521
|
||||
50000 2.0193795 0.069623795 2.0867595 0.97575053 3741.3527
|
||||
Loop time of 30.7799 on 4 procs for 50000 steps with 900 atoms
|
||||
|
||||
Pair time (%) = 2.2738 (7.38727)
|
||||
Neigh time (%) = 0.441996 (1.43599)
|
||||
Comm time (%) = 15.8351 (51.4462)
|
||||
Outpt time (%) = 0.385077 (1.25107)
|
||||
Other time (%) = 11.8439 (38.4795)
|
||||
|
||||
Nlocal: 225 ave 252 max 210 min
|
||||
Histogram: 1 1 1 0 0 0 0 0 0 1
|
||||
Nghost: 302.75 ave 323 max 293 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
Neighs: 1470 ave 1577 max 1417 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 5880
|
||||
Ave neighs/atom = 6.53333
|
||||
Neighbor list builds = 2787
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 2d LJ crack simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
4600 0.086766447 -3.0437627 0 -2.9634443 -1.0212664 9358.4367
|
||||
4800 0.088195149 -3.0328502 0 -2.9512093 -1.0275959 9392.0495
|
||||
5000 0.089415266 -3.0228825 0 -2.9401122 -1.0219203 9432.5928
|
||||
Loop time of 12.9851 on 1 procs for 5000 steps with 8141 atoms
|
||||
Loop time of 12.8443 on 1 procs for 5000 steps with 8141 atoms
|
||||
|
||||
Pair time (%) = 11.1447 (85.8263)
|
||||
Neigh time (%) = 0.393222 (3.02825)
|
||||
Comm time (%) = 0.00893497 (0.0688093)
|
||||
Outpt time (%) = 0.125727 (0.96824)
|
||||
Other time (%) = 1.31259 (10.1084)
|
||||
Pair time (%) = 10.9333 (85.1221)
|
||||
Neigh time (%) = 0.391694 (3.04956)
|
||||
Comm time (%) = 0.00989413 (0.0770315)
|
||||
Outpt time (%) = 0.20368 (1.58577)
|
||||
Other time (%) = 1.30569 (10.1656)
|
||||
|
||||
Nlocal: 8141 ave 8141 max 8141 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 2d LJ crack simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
4600 0.088763719 -3.0446018 0 -2.9624346 -1.0280829 9388.1338
|
||||
4800 0.089467982 -3.0337452 0 -2.950926 -1.0235966 9423.847
|
||||
5000 0.089910902 -3.0237571 0 -2.9405279 -1.0178644 9448.4573
|
||||
Loop time of 5.5379 on 4 procs for 5000 steps with 8141 atoms
|
||||
Loop time of 5.25592 on 4 procs for 5000 steps with 8141 atoms
|
||||
|
||||
Pair time (%) = 2.86639 (51.7594)
|
||||
Neigh time (%) = 0.104593 (1.88867)
|
||||
Comm time (%) = 1.65682 (29.9178)
|
||||
Outpt time (%) = 0.119137 (2.1513)
|
||||
Other time (%) = 0.790966 (14.2828)
|
||||
Pair time (%) = 2.9011 (55.1967)
|
||||
Neigh time (%) = 0.104471 (1.98768)
|
||||
Comm time (%) = 1.4119 (26.8631)
|
||||
Outpt time (%) = 0.114004 (2.16906)
|
||||
Other time (%) = 0.72445 (13.7835)
|
||||
|
||||
Nlocal: 2035.25 ave 2064 max 2015 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
|
|
@ -0,0 +1,84 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# Point dipoles in a 2d box
|
||||
|
||||
units lj
|
||||
atom_style dipole
|
||||
dimension 2
|
||||
|
||||
lattice sq2 0.7
|
||||
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 200 atoms
|
||||
|
||||
mass 1 1.0
|
||||
shape 1 1 1 1
|
||||
dipole 1 0.75
|
||||
set group all dipole/random 98934
|
||||
200 settings made for dipole/random
|
||||
|
||||
velocity all create 0.0 87287 mom no
|
||||
|
||||
pair_style dipole/cut 2.5
|
||||
pair_coeff * * 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
fix 1 all nve/sphere update dipole
|
||||
fix 2 all enforce2d
|
||||
|
||||
timestep 0.005
|
||||
|
||||
compute erot all erotate/sphere
|
||||
thermo_style custom step temp epair c_erot etotal press
|
||||
thermo 500
|
||||
|
||||
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
|
||||
|
||||
run 10000
|
||||
Memory usage per processor = 2.56176 Mbytes
|
||||
Step Temp E_pair erot TotEng Press
|
||||
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
||||
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
|
||||
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
|
||||
1500 0.42110221 -2.8019061 0.19532181 -2.3829095 0.18067142
|
||||
2000 0.39019935 -2.791487 0.22407032 -2.4032386 -0.40913692
|
||||
2500 0.40240606 -2.8139309 0.24275491 -2.4135369 -0.33839305
|
||||
3000 0.41889117 -2.8310674 0.24638389 -2.4142707 -0.071480473
|
||||
3500 0.41664896 -2.7505011 0.17937876 -2.3359354 -0.34413079
|
||||
4000 0.4399873 -2.8093287 0.22438034 -2.3715414 -0.16626012
|
||||
4500 0.43361189 -2.8162656 0.24187231 -2.3848217 0.13489299
|
||||
5000 0.39259055 -2.7471068 0.21065822 -2.3564792 -0.15485345
|
||||
5500 0.42121291 -2.7676815 0.21145234 -2.3485747 -0.085961294
|
||||
6000 0.46934915 -2.8576035 0.26500223 -2.3906011 -0.21441119
|
||||
6500 0.41344307 -2.7863091 0.2478621 -2.3749333 -0.12807499
|
||||
7000 0.45597995 -2.7959254 0.22846639 -2.3422254 -0.47086714
|
||||
7500 0.39910433 -2.7779885 0.25742031 -2.3808797 -0.19465195
|
||||
8000 0.46690622 -2.7777549 0.19323901 -2.3131832 -0.063292514
|
||||
8500 0.45022765 -2.814943 0.25463601 -2.3669665 0.15612777
|
||||
9000 0.47294866 -2.7986322 0.2117454 -2.3280483 0.21776933
|
||||
9500 0.50062288 -2.8318393 0.22438459 -2.3337195 -0.20077418
|
||||
10000 0.48531399 -2.8185842 0.23564567 -2.3356968 -0.1417187
|
||||
Loop time of 1.93671 on 1 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 1.45171 (74.9575)
|
||||
Neigh time (%) = 0.0479407 (2.47537)
|
||||
Comm time (%) = 0.0781701 (4.03623)
|
||||
Outpt time (%) = 0.151565 (7.82588)
|
||||
Other time (%) = 0.207325 (10.705)
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 150 ave 150 max 150 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1673 ave 1673 max 1673 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1673
|
||||
Ave neighs/atom = 8.365
|
||||
Neighbor list builds = 683
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,84 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# Point dipoles in a 2d box
|
||||
|
||||
units lj
|
||||
atom_style dipole
|
||||
dimension 2
|
||||
|
||||
lattice sq2 0.7
|
||||
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 200 atoms
|
||||
|
||||
mass 1 1.0
|
||||
shape 1 1 1 1
|
||||
dipole 1 0.75
|
||||
set group all dipole/random 98934
|
||||
200 settings made for dipole/random
|
||||
|
||||
velocity all create 0.0 87287 mom no
|
||||
|
||||
pair_style dipole/cut 2.5
|
||||
pair_coeff * * 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
fix 1 all nve/sphere update dipole
|
||||
fix 2 all enforce2d
|
||||
|
||||
timestep 0.005
|
||||
|
||||
compute erot all erotate/sphere
|
||||
thermo_style custom step temp epair c_erot etotal press
|
||||
thermo 500
|
||||
|
||||
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
|
||||
|
||||
run 10000
|
||||
Memory usage per processor = 2.55191 Mbytes
|
||||
Step Temp E_pair erot TotEng Press
|
||||
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
||||
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
|
||||
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
|
||||
1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067142
|
||||
2000 0.39019888 -2.7914865 0.22407033 -2.4032386 -0.40913106
|
||||
2500 0.4023511 -2.81393 0.24280405 -2.4135906 -0.33881491
|
||||
3000 0.38615692 -2.818646 0.26460202 -2.4344198 -0.0079725577
|
||||
3500 0.42122454 -2.8127945 0.23501007 -2.3936761 -0.12887917
|
||||
4000 0.44161593 -2.8007801 0.20799836 -2.3613722 -0.079523244
|
||||
4500 0.4231261 -2.7826844 0.22673018 -2.361674 -0.55083706
|
||||
5000 0.4440514 -2.799822 0.22995936 -2.3579908 -0.28425958
|
||||
5500 0.45033043 -2.7886448 0.21727591 -2.340566 0.0059789839
|
||||
6000 0.45676909 -2.8007108 0.23936573 -2.3462256 0.12294031
|
||||
6500 0.52050628 -2.8509712 0.2362808 -2.3330675 -0.22427307
|
||||
7000 0.41855625 -2.8254088 0.31121935 -2.4089453 -0.48809423
|
||||
7500 0.36025589 -2.7101495 0.25308278 -2.3516949 -0.29426489
|
||||
8000 0.44494177 -2.7665688 0.23326231 -2.3238517 -0.57748114
|
||||
8500 0.4336595 -2.7378567 0.2235799 -2.3063655 0.030370416
|
||||
9000 0.41942743 -2.6901214 0.19875084 -2.2727911 0.18043421
|
||||
9500 0.42853326 -2.7396334 0.23748738 -2.3132428 -0.01076467
|
||||
10000 0.46672835 -2.7582561 0.22673928 -2.2938614 -0.16751321
|
||||
Loop time of 4.08551 on 4 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 0.44611 (10.9193)
|
||||
Neigh time (%) = 0.0165527 (0.405157)
|
||||
Comm time (%) = 2.83306 (69.3441)
|
||||
Outpt time (%) = 0.0488372 (1.19538)
|
||||
Other time (%) = 0.740948 (18.136)
|
||||
|
||||
Nlocal: 50 ave 56 max 41 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
Nghost: 87.5 ave 91 max 85 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
Neighs: 411.25 ave 502 max 304 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 1645
|
||||
Ave neighs/atom = 8.225
|
||||
Neighbor list builds = 686
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,84 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# Point dipoles in a 2d box
|
||||
|
||||
units lj
|
||||
atom_style dipole
|
||||
dimension 2
|
||||
|
||||
lattice sq2 0.7
|
||||
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 200 atoms
|
||||
|
||||
mass 1 1.0
|
||||
shape 1 1 1 1
|
||||
dipole 1 0.75
|
||||
set group all dipole/random 98934
|
||||
200 settings made for dipole/random
|
||||
|
||||
velocity all create 0.0 87287 mom no
|
||||
|
||||
pair_style dipole/cut 2.5
|
||||
pair_coeff * * 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
fix 1 all nve/sphere update dipole
|
||||
fix 2 all enforce2d
|
||||
|
||||
timestep 0.005
|
||||
|
||||
compute erot all erotate/sphere
|
||||
thermo_style custom step temp epair c_erot etotal press
|
||||
thermo 500
|
||||
|
||||
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
|
||||
|
||||
run 10000
|
||||
Memory usage per processor = 2.56176 Mbytes
|
||||
Step Temp E_pair erot TotEng Press
|
||||
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
||||
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
|
||||
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
|
||||
1500 0.42110221 -2.8019061 0.19532181 -2.3829095 0.18067142
|
||||
2000 0.39019938 -2.791487 0.22407032 -2.4032386 -0.40913655
|
||||
2500 0.40224095 -2.8137807 0.24277042 -2.413551 -0.33778399
|
||||
3000 0.44632277 -2.8672265 0.25164835 -2.4231354 -0.25576105
|
||||
3500 0.4432157 -2.8411608 0.23181147 -2.4001612 0.15436814
|
||||
4000 0.44769666 -2.8058266 0.20268507 -2.3603684 -0.19325037
|
||||
4500 0.4083207 -2.794909 0.23319104 -2.3886299 -0.33056832
|
||||
5000 0.41605559 -2.7950083 0.23056902 -2.381033 -0.11636534
|
||||
5500 0.39800996 -2.7563727 0.21348825 -2.3603528 0.32159845
|
||||
6000 0.41794449 -2.7546054 0.20084766 -2.3387507 -0.14424528
|
||||
6500 0.46839585 -2.7910708 0.18425578 -2.3250169 0.20606571
|
||||
7000 0.46549651 -2.8340552 0.23848623 -2.3708862 -0.230894
|
||||
7500 0.436404 -2.7754711 0.22025208 -2.3412491 -0.25640279
|
||||
8000 0.42518482 -2.7767444 0.24151659 -2.3536855 0.015171613
|
||||
8500 0.44334828 -2.7679607 0.22577669 -2.3268292 -0.1165612
|
||||
9000 0.47920815 -2.8293467 0.25604423 -2.3525346 -0.072740596
|
||||
9500 0.44353037 -2.7942649 0.2653616 -2.3529522 -0.026026025
|
||||
10000 0.42566109 -2.7383343 0.22352654 -2.3148016 -0.11109703
|
||||
Loop time of 1.82761 on 1 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 1.45973 (79.8709)
|
||||
Neigh time (%) = 0.0487831 (2.66923)
|
||||
Comm time (%) = 0.0792513 (4.33633)
|
||||
Outpt time (%) = 0.0331209 (1.81225)
|
||||
Other time (%) = 0.206726 (11.3113)
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 153 ave 153 max 153 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1639 ave 1639 max 1639 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1639
|
||||
Ave neighs/atom = 8.195
|
||||
Neighbor list builds = 683
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,84 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# Point dipoles in a 2d box
|
||||
|
||||
units lj
|
||||
atom_style dipole
|
||||
dimension 2
|
||||
|
||||
lattice sq2 0.7
|
||||
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 200 atoms
|
||||
|
||||
mass 1 1.0
|
||||
shape 1 1 1 1
|
||||
dipole 1 0.75
|
||||
set group all dipole/random 98934
|
||||
200 settings made for dipole/random
|
||||
|
||||
velocity all create 0.0 87287 mom no
|
||||
|
||||
pair_style dipole/cut 2.5
|
||||
pair_coeff * * 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
fix 1 all nve/sphere update dipole
|
||||
fix 2 all enforce2d
|
||||
|
||||
timestep 0.005
|
||||
|
||||
compute erot all erotate/sphere
|
||||
thermo_style custom step temp epair c_erot etotal press
|
||||
thermo 500
|
||||
|
||||
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
|
||||
|
||||
run 10000
|
||||
Memory usage per processor = 2.55191 Mbytes
|
||||
Step Temp E_pair erot TotEng Press
|
||||
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
||||
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
|
||||
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
|
||||
1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067141
|
||||
2000 0.39019976 -2.7914874 0.22407032 -2.4032386 -0.40914007
|
||||
2500 0.40241808 -2.8139368 0.24273185 -2.4135308 -0.33901435
|
||||
3000 0.44385073 -2.8841206 0.26820527 -2.4424891 -0.18771873
|
||||
3500 0.40763888 -2.7874455 0.21859172 -2.3818448 -0.29939179
|
||||
4000 0.39572137 -2.7952047 0.23890334 -2.4014619 0.027516282
|
||||
4500 0.41553629 -2.8105294 0.2415374 -2.3970708 -0.33163763
|
||||
5000 0.41009757 -2.8264839 0.26796144 -2.4184368 -0.38798947
|
||||
5500 0.39502429 -2.764152 0.22551462 -2.3711028 0.002263633
|
||||
6000 0.38537876 -2.7007538 0.17808354 -2.3173019 -0.46257213
|
||||
6500 0.42543297 -2.7860038 0.22453846 -2.362698 -0.15771205
|
||||
7000 0.43880567 -2.7970302 0.22155414 -2.3604186 0.098904992
|
||||
7500 0.44080761 -2.8269059 0.25209777 -2.3883023 0.050555327
|
||||
8000 0.46644829 -2.7870585 0.2011672 -2.3229425 -0.20128046
|
||||
8500 0.46039525 -2.7485378 0.17706199 -2.2904445 0.0076338169
|
||||
9000 0.44947678 -2.7651501 0.21406142 -2.3179207 0.21879322
|
||||
9500 0.43844845 -2.7552635 0.21757253 -2.3190073 -0.47705223
|
||||
10000 0.48023546 -2.8308225 0.25467828 -2.3529882 0.1533682
|
||||
Loop time of 4.18289 on 4 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 0.441261 (10.5492)
|
||||
Neigh time (%) = 0.0162298 (0.388005)
|
||||
Comm time (%) = 2.90346 (69.4129)
|
||||
Outpt time (%) = 0.0493791 (1.1805)
|
||||
Other time (%) = 0.772553 (18.4694)
|
||||
|
||||
Nlocal: 50 ave 58 max 45 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
Nghost: 92.75 ave 96 max 89 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Neighs: 416.5 ave 517 max 360 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1666
|
||||
Ave neighs/atom = 8.33
|
||||
Neighbor list builds = 673
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# GayBerne ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
|
|
@ -86,13 +86,13 @@ Step rot E_pair TotEng Press Volume
|
|||
1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
|
||||
1900 1.8691514 -3.1095986 -1.2252585 0.80808749 1190.9616
|
||||
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
|
||||
Loop time of 1.28617 on 1 procs for 2000 steps with 400 atoms
|
||||
Loop time of 1.24378 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.951904 (74.0108)
|
||||
Neigh time (%) = 0.0133066 (1.03459)
|
||||
Comm time (%) = 0.0219898 (1.70971)
|
||||
Outpt time (%) = 0.0353186 (2.74603)
|
||||
Other time (%) = 0.26365 (20.4989)
|
||||
Pair time (%) = 0.937422 (75.3688)
|
||||
Neigh time (%) = 0.0133233 (1.0712)
|
||||
Comm time (%) = 0.0221403 (1.78008)
|
||||
Outpt time (%) = 0.0358324 (2.88093)
|
||||
Other time (%) = 0.235062 (18.899)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -119,38 +119,38 @@ Step rot E_pair TotEng Press Volume
|
|||
2200 1.9734868 -3.180021 -1.1802031 0.79402849 1176.9149
|
||||
2300 1.9986019 -3.2105474 -1.2230998 0.74682884 1176.9149
|
||||
2400 2.0588205 -3.2718877 -1.1680025 0.65794827 1176.9149
|
||||
2500 2.0355465 -3.2470842 -1.2102204 0.72578427 1176.9149
|
||||
2500 2.0355465 -3.2470842 -1.2102204 0.72578419 1176.9149
|
||||
2600 2.0540807 -3.2674127 -1.1840975 0.60223246 1176.9149
|
||||
2700 2.0456157 -3.2583554 -1.1779378 0.59980956 1176.9149
|
||||
2800 2.0425069 -3.2552515 -1.1892995 0.70080558 1176.9149
|
||||
2900 1.9846447 -3.1943089 -1.211548 0.66454123 1176.9149
|
||||
3000 1.9581267 -3.1653408 -1.1986865 0.50979241 1176.9149
|
||||
3100 1.9857519 -3.196385 -1.2561281 0.37822403 1176.9149
|
||||
3200 2.0078473 -3.2179799 -1.2236724 0.48253586 1176.9149
|
||||
3300 1.9795567 -3.1906594 -1.2047186 0.59643309 1176.9149
|
||||
3400 2.0438513 -3.259455 -1.2261651 0.28801434 1176.9149
|
||||
3500 1.9983422 -3.2112107 -1.1856695 0.64016644 1176.9149
|
||||
3600 2.0657426 -3.2834765 -1.1708326 0.59177871 1176.9149
|
||||
3700 1.9780036 -3.1902035 -1.1982156 0.89700655 1176.9149
|
||||
3800 1.9890928 -3.1997479 -1.1997907 0.52265055 1176.9149
|
||||
3900 2.1239991 -3.345462 -1.2078372 0.46870544 1176.9149
|
||||
4000 2.1649924 -3.3906125 -1.2096224 0.54223148 1176.9149
|
||||
Loop time of 1.42455 on 1 procs for 2000 steps with 400 atoms
|
||||
2700 2.0456156 -3.2583554 -1.1779378 0.59980964 1176.9149
|
||||
2800 2.042507 -3.2552516 -1.1892994 0.70080558 1176.9149
|
||||
2900 1.9846448 -3.194309 -1.2115481 0.66454072 1176.9149
|
||||
3000 1.9581275 -3.1653416 -1.1986866 0.50978953 1176.9149
|
||||
3100 1.9857511 -3.1963842 -1.2561279 0.37822548 1176.9149
|
||||
3200 2.0078476 -3.2179802 -1.2236725 0.48253156 1176.9149
|
||||
3300 1.9795469 -3.1906488 -1.2047169 0.59646213 1176.9149
|
||||
3400 2.0438507 -3.2594545 -1.2261653 0.28802035 1176.9149
|
||||
3500 1.9983349 -3.2112043 -1.1856717 0.64025893 1176.9149
|
||||
3600 2.0657958 -3.2835288 -1.1708165 0.59150336 1176.9149
|
||||
3700 1.9785358 -3.1906399 -1.198249 0.89417762 1176.9149
|
||||
3800 1.9906752 -3.2014137 -1.1999425 0.51940807 1176.9149
|
||||
3900 2.1230772 -3.3444696 -1.2071896 0.47210296 1176.9149
|
||||
4000 2.1643492 -3.3899922 -1.2078937 0.5491702 1176.9149
|
||||
Loop time of 1.40646 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 1.16149 (81.5333)
|
||||
Neigh time (%) = 0.00829458 (0.582259)
|
||||
Comm time (%) = 0.0245788 (1.72537)
|
||||
Outpt time (%) = 0.035394 (2.48457)
|
||||
Other time (%) = 0.1948 (13.6745)
|
||||
Pair time (%) = 1.1426 (81.2394)
|
||||
Neigh time (%) = 0.00829124 (0.589512)
|
||||
Comm time (%) = 0.0248113 (1.76409)
|
||||
Outpt time (%) = 0.0357735 (2.54352)
|
||||
Other time (%) = 0.194983 (13.8634)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 228 ave 228 max 228 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2982 ave 2982 max 2982 min
|
||||
Neighs: 2984 ave 2984 max 2984 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2982
|
||||
Ave neighs/atom = 7.455
|
||||
Total # of neighbors = 2984
|
||||
Ave neighs/atom = 7.46
|
||||
Neighbor list builds = 48
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# GayBerne ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
|
|
@ -86,13 +86,13 @@ Step rot E_pair TotEng Press Volume
|
|||
1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
|
||||
1900 1.8691514 -3.1095986 -1.2252585 0.8080875 1190.9616
|
||||
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
|
||||
Loop time of 1.33898 on 4 procs for 2000 steps with 400 atoms
|
||||
Loop time of 1.37749 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.273349 (20.4147)
|
||||
Neigh time (%) = 0.0043059 (0.32158)
|
||||
Comm time (%) = 0.61243 (45.7385)
|
||||
Outpt time (%) = 0.0558055 (4.16776)
|
||||
Other time (%) = 0.393091 (29.3575)
|
||||
Pair time (%) = 0.2726 (19.7896)
|
||||
Neigh time (%) = 0.00431758 (0.313437)
|
||||
Comm time (%) = 0.643967 (46.7491)
|
||||
Outpt time (%) = 0.0542578 (3.93887)
|
||||
Other time (%) = 0.402352 (29.209)
|
||||
|
||||
Nlocal: 100 ave 114 max 80 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
|
|
@ -117,40 +117,40 @@ Step rot E_pair TotEng Press Volume
|
|||
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
|
||||
2100 1.9786552 -3.1838438 -1.1881672 0.49856375 1176.9149
|
||||
2200 1.9734866 -3.1800209 -1.1802031 0.79402908 1176.9149
|
||||
2300 1.9986018 -3.2105474 -1.2230997 0.74682867 1176.9149
|
||||
2300 1.9986018 -3.2105474 -1.2230997 0.74682868 1176.9149
|
||||
2400 2.0588205 -3.2718878 -1.1680025 0.65794825 1176.9149
|
||||
2500 2.0355474 -3.2470852 -1.2102204 0.72577927 1176.9149
|
||||
2600 2.054077 -3.2674087 -1.1840969 0.60224494 1176.9149
|
||||
2700 2.0456164 -3.2583561 -1.1779364 0.59980308 1176.9149
|
||||
2800 2.0425065 -3.2552522 -1.1893038 0.70082514 1176.9149
|
||||
2900 1.9846668 -3.1943343 -1.211564 0.66439571 1176.9149
|
||||
3000 1.9582131 -3.1654313 -1.1986855 0.50978721 1176.9149
|
||||
3100 1.9857077 -3.1962192 -1.2559795 0.37864499 1176.9149
|
||||
3200 2.0077804 -3.2180442 -1.2237558 0.48187735 1176.9149
|
||||
3300 1.9808187 -3.1918873 -1.204367 0.59486636 1176.9149
|
||||
3400 2.0455217 -3.2612484 -1.2257972 0.28100735 1176.9149
|
||||
3500 2.0052495 -3.2187683 -1.1867726 0.6079287 1176.9149
|
||||
3600 2.0691105 -3.2868598 -1.1679817 0.61490014 1176.9149
|
||||
3700 1.9948277 -3.2089584 -1.1954019 0.68630191 1176.9149
|
||||
3800 2.0430164 -3.2562287 -1.1892679 0.44473976 1176.9149
|
||||
3900 2.0978458 -3.3176889 -1.22864 0.46406845 1176.9149
|
||||
4000 2.0856862 -3.3047655 -1.2221542 0.81006871 1176.9149
|
||||
Loop time of 1.20208 on 4 procs for 2000 steps with 400 atoms
|
||||
2600 2.054077 -3.2674087 -1.1840969 0.60224496 1176.9149
|
||||
2700 2.0456164 -3.2583561 -1.1779364 0.59980311 1176.9149
|
||||
2800 2.0425065 -3.2552521 -1.1893038 0.7008251 1176.9149
|
||||
2900 1.9846668 -3.1943343 -1.211564 0.66439531 1176.9149
|
||||
3000 1.9582134 -3.1654316 -1.1986856 0.50978652 1176.9149
|
||||
3100 1.9857076 -3.1962192 -1.2559795 0.37864633 1176.9149
|
||||
3200 2.0077828 -3.2180462 -1.2237553 0.48187014 1176.9149
|
||||
3300 1.9808256 -3.1918947 -1.2043652 0.59486158 1176.9149
|
||||
3400 2.0455326 -3.2612601 -1.2257918 0.28098354 1176.9149
|
||||
3500 2.0052389 -3.2187557 -1.1867661 0.60799038 1176.9149
|
||||
3600 2.0691829 -3.2869297 -1.1679508 0.61466287 1176.9149
|
||||
3700 1.9950443 -3.2091792 -1.1954934 0.68545143 1176.9149
|
||||
3800 2.0426109 -3.2560435 -1.1896804 0.44732132 1176.9149
|
||||
3900 2.0970076 -3.3168088 -1.2292766 0.47405199 1176.9149
|
||||
4000 2.0890394 -3.3081027 -1.2228885 0.77779053 1176.9149
|
||||
Loop time of 1.28519 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.336934 (28.0292)
|
||||
Neigh time (%) = 0.00264728 (0.220224)
|
||||
Comm time (%) = 0.636359 (52.938)
|
||||
Outpt time (%) = 0.0545325 (4.5365)
|
||||
Other time (%) = 0.17161 (14.2761)
|
||||
Pair time (%) = 0.335828 (26.1307)
|
||||
Neigh time (%) = 0.0026024 (0.202492)
|
||||
Comm time (%) = 0.709967 (55.2423)
|
||||
Outpt time (%) = 0.0546753 (4.25427)
|
||||
Other time (%) = 0.182113 (14.1702)
|
||||
|
||||
Nlocal: 100 ave 121 max 70 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
Nghost: 145 ave 153 max 130 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Neighs: 748.25 ave 975 max 415 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
Neighs: 748.5 ave 976 max 415 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
|
||||
Total # of neighbors = 2993
|
||||
Ave neighs/atom = 7.4825
|
||||
Total # of neighbors = 2994
|
||||
Ave neighs/atom = 7.485
|
||||
Neighbor list builds = 48
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# RESquared ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
|
|
@ -86,13 +86,13 @@ Step rot E_pair TotEng Press Volume
|
|||
1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
|
||||
1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
|
||||
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
|
||||
Loop time of 2.31671 on 1 procs for 2000 steps with 400 atoms
|
||||
Loop time of 2.31973 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 2.00562 (86.572)
|
||||
Neigh time (%) = 0.0140145 (0.604931)
|
||||
Comm time (%) = 0.0164666 (0.710777)
|
||||
Outpt time (%) = 0.0352602 (1.522)
|
||||
Other time (%) = 0.245346 (10.5903)
|
||||
Pair time (%) = 2.00801 (86.5624)
|
||||
Neigh time (%) = 0.0140963 (0.607669)
|
||||
Comm time (%) = 0.0165806 (0.714764)
|
||||
Outpt time (%) = 0.0357938 (1.54302)
|
||||
Other time (%) = 0.245245 (10.5721)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -128,20 +128,20 @@ Step rot E_pair TotEng Press Volume
|
|||
3100 1.904216 0.20028068 2.0777595 1.3868716 1658.4096
|
||||
3200 1.9189112 0.18492982 2.0694131 1.3303671 1658.4096
|
||||
3300 1.8823023 0.22351465 2.0549802 1.569699 1658.4096
|
||||
3400 1.9062111 0.19834547 2.0909028 1.452764 1658.4096
|
||||
3500 1.9502999 0.15174972 2.0880306 1.2382644 1658.4096
|
||||
3400 1.9062111 0.19834548 2.0909028 1.452764 1658.4096
|
||||
3500 1.9502999 0.15174971 2.0880306 1.2382643 1658.4096
|
||||
3600 1.9785898 0.12200286 2.1051594 1.0976011 1658.4096
|
||||
3700 1.8929662 0.21215613 2.0740517 1.4270687 1658.4096
|
||||
3800 1.931258 0.17171908 2.0694636 1.3048512 1658.4096
|
||||
3900 1.9552568 0.14655903 2.09034 1.2083214 1658.4096
|
||||
4000 1.9147099 0.18934981 2.1044851 1.3672577 1658.4096
|
||||
Loop time of 4.0974 on 1 procs for 2000 steps with 400 atoms
|
||||
3700 1.8929662 0.21215612 2.0740516 1.4270687 1658.4096
|
||||
3800 1.9312581 0.17171893 2.0694635 1.3048501 1658.4096
|
||||
3900 1.9552568 0.14655904 2.09034 1.2083214 1658.4096
|
||||
4000 1.9147099 0.18934973 2.104485 1.3672573 1658.4096
|
||||
Loop time of 4.08906 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 3.82654 (93.3895)
|
||||
Neigh time (%) = 0.00626612 (0.152929)
|
||||
Comm time (%) = 0.0220871 (0.539052)
|
||||
Outpt time (%) = 0.0352762 (0.860941)
|
||||
Other time (%) = 0.207231 (5.05762)
|
||||
Pair time (%) = 3.81754 (93.3598)
|
||||
Neigh time (%) = 0.00639486 (0.15639)
|
||||
Comm time (%) = 0.0218513 (0.534384)
|
||||
Outpt time (%) = 0.0360107 (0.880661)
|
||||
Other time (%) = 0.207263 (5.06872)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# RESquared ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
|
|
@ -86,13 +86,13 @@ Step rot E_pair TotEng Press Volume
|
|||
1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
|
||||
1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
|
||||
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
|
||||
Loop time of 1.69373 on 4 procs for 2000 steps with 400 atoms
|
||||
Loop time of 1.70035 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.531094 (31.3565)
|
||||
Neigh time (%) = 0.00456786 (0.269693)
|
||||
Comm time (%) = 0.690881 (40.7906)
|
||||
Outpt time (%) = 0.05507 (3.25141)
|
||||
Other time (%) = 0.412114 (24.3318)
|
||||
Pair time (%) = 0.540676 (31.7979)
|
||||
Neigh time (%) = 0.0046522 (0.273602)
|
||||
Comm time (%) = 0.689892 (40.5734)
|
||||
Outpt time (%) = 0.0557656 (3.27965)
|
||||
Other time (%) = 0.409368 (24.0755)
|
||||
|
||||
Nlocal: 100 ave 109 max 96 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
|
|
@ -129,19 +129,19 @@ Step rot E_pair TotEng Press Volume
|
|||
3200 1.9189112 0.1849298 2.069413 1.3303671 1658.4096
|
||||
3300 1.8823024 0.22351457 2.0549802 1.5696984 1658.4096
|
||||
3400 1.9062111 0.19834552 2.0909024 1.4527643 1658.4096
|
||||
3500 1.9503 0.15174953 2.0880305 1.2382624 1658.4096
|
||||
3600 1.97859 0.12200261 2.105159 1.0976005 1658.4096
|
||||
3700 1.8929668 0.21215554 2.0740512 1.4270657 1658.4096
|
||||
3800 1.9312556 0.1717216 2.0694672 1.3048777 1658.4096
|
||||
3900 1.9552571 0.14655876 2.09034 1.208329 1658.4096
|
||||
4000 1.9147022 0.18935795 2.1044897 1.3672991 1658.4096
|
||||
Loop time of 1.97152 on 4 procs for 2000 steps with 400 atoms
|
||||
3500 1.9503001 0.15174952 2.0880305 1.2382624 1658.4096
|
||||
3600 1.97859 0.1220026 2.105159 1.0976005 1658.4096
|
||||
3700 1.8929668 0.21215553 2.0740512 1.4270656 1658.4096
|
||||
3800 1.9312556 0.17172155 2.0694672 1.3048774 1658.4096
|
||||
3900 1.955257 0.14655879 2.09034 1.2083291 1658.4096
|
||||
4000 1.9147022 0.18935788 2.1044897 1.3672987 1658.4096
|
||||
Loop time of 1.99419 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 1.0005 (50.7478)
|
||||
Neigh time (%) = 0.00207973 (0.105488)
|
||||
Comm time (%) = 0.723748 (36.7101)
|
||||
Outpt time (%) = 0.0558999 (2.83537)
|
||||
Other time (%) = 0.18929 (9.6012)
|
||||
Pair time (%) = 1.01266 (50.7804)
|
||||
Neigh time (%) = 0.00209349 (0.104979)
|
||||
Comm time (%) = 0.736648 (36.9396)
|
||||
Outpt time (%) = 0.0567903 (2.84778)
|
||||
Other time (%) = 0.186003 (9.32721)
|
||||
|
||||
Nlocal: 100 ave 104 max 95 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -84,39 +84,39 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
500 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371
|
||||
1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371
|
||||
1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371
|
||||
2000 1 -0.40814277 0 0.30376199 2.9235162 571.43371
|
||||
2500 1.1929962 -0.38734818 0 0.4619515 2.8343165 571.43371
|
||||
3000 1 -0.44746792 0 0.26443684 2.6627188 571.43371
|
||||
3500 1.010095 -0.40989137 0 0.30920005 2.5630541 571.43371
|
||||
4000 1 -0.41152442 0 0.30038034 2.6280421 571.43371
|
||||
4500 1.0014311 -0.38736161 0 0.32556193 2.4644773 571.43371
|
||||
5000 1 -0.39407987 0 0.31782489 2.4614403 571.43371
|
||||
5500 1.1069931 -0.45231944 0 0.3357542 2.4643506 571.43371
|
||||
6000 1 -0.45436915 0 0.25753561 2.5746902 571.43371
|
||||
6500 1.0330238 -0.38921069 0 0.34620389 2.7826579 571.43371
|
||||
7000 1 -0.44431846 0 0.2675863 2.5673807 571.43371
|
||||
7500 1.0140984 -0.46901787 0 0.25292361 2.3961693 571.43371
|
||||
8000 1 -0.45965057 0 0.2522542 2.1341657 571.43371
|
||||
8500 0.99284806 -0.43949501 0 0.26731825 2.3634229 571.43371
|
||||
9000 1 -0.46508823 0 0.24681654 2.3230725 571.43371
|
||||
9500 1.1114345 -0.4020811 0 0.3891544 2.559154 571.43371
|
||||
10000 1.0176833 -0.42582303 0 0.29867054 2.5282372 571.43371
|
||||
Loop time of 0.59033 on 1 procs for 10000 steps with 420 atoms
|
||||
2000 1 -0.40814279 0 0.30376197 2.923516 571.43371
|
||||
2500 1.1930756 -0.38494744 0 0.46440874 2.8344861 571.43371
|
||||
3000 1 -0.45104936 0 0.2608554 2.6581476 571.43371
|
||||
3500 1.1157229 -0.42511668 0 0.36917176 2.548283 571.43371
|
||||
4000 0.99847156 -0.38248232 0 0.32833434 2.7743789 571.43371
|
||||
4500 0.99986482 -0.40537662 0 0.30643191 2.5662059 571.43371
|
||||
5000 0.98699088 -0.42972933 0 0.27291418 2.8700314 571.43371
|
||||
5500 0.99529887 -0.4099323 0 0.2986257 2.6108218 571.43371
|
||||
6000 1 -0.37315745 0 0.33874731 2.6162108 571.43371
|
||||
6500 1.0875953 -0.43070589 0 0.34355841 2.4212644 571.43371
|
||||
7000 1 -0.37770812 0 0.33419664 2.3471175 571.43371
|
||||
7500 1.0225134 -0.39148836 0 0.33644382 2.3372521 571.43371
|
||||
8000 1 -0.4303298 0 0.28157496 2.6649863 571.43371
|
||||
8500 1.0059281 -0.47968607 0 0.23643894 2.2977497 571.43371
|
||||
9000 1 -0.47706517 0 0.23483959 2.3965332 571.43371
|
||||
9500 1.034152 -0.43908184 0 0.29713592 2.0674205 571.43371
|
||||
10000 1 -0.42405289 0 0.28785187 2.0333283 571.43371
|
||||
Loop time of 0.782033 on 1 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.21827 (36.9742)
|
||||
Neigh time (%) = 0.066401 (11.2481)
|
||||
Comm time (%) = 0.0182707 (3.095)
|
||||
Outpt time (%) = 0.129952 (22.0134)
|
||||
Other time (%) = 0.157437 (26.6692)
|
||||
Pair time (%) = 0.213336 (27.2796)
|
||||
Neigh time (%) = 0.0665166 (8.5056)
|
||||
Comm time (%) = 0.0180633 (2.30979)
|
||||
Outpt time (%) = 0.325799 (41.6604)
|
||||
Other time (%) = 0.158319 (20.2446)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 52 ave 52 max 52 min
|
||||
Nghost: 50 ave 50 max 50 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 957 ave 957 max 957 min
|
||||
Neighs: 955 ave 955 max 955 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 957
|
||||
Ave neighs/atom = 2.27857
|
||||
Neighbor list builds = 994
|
||||
Total # of neighbors = 955
|
||||
Ave neighs/atom = 2.27381
|
||||
Neighbor list builds = 992
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -84,39 +84,39 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
500 1.0951876 -0.33403931 0 0.44562996 3.2508527 571.43371
|
||||
1000 1 -0.3731019 0 0.33880286 2.856717 571.43371
|
||||
1500 1.0366879 -0.36031105 0 0.37771198 3.0202123 571.43371
|
||||
2000 1 -0.41052951 0 0.30137525 2.8657415 571.43371
|
||||
2500 1.1228466 -0.37043294 0 0.42892693 2.9450302 571.43371
|
||||
3000 1 -0.37926849 0 0.33263627 2.5756937 571.43371
|
||||
3500 1.0426371 -0.46446342 0 0.27779493 2.6309178 571.43371
|
||||
4000 1 -0.43996746 0 0.2719373 2.7108953 571.43371
|
||||
4500 0.97471021 -0.43234275 0 0.26155809 2.4118441 571.43371
|
||||
5000 1 -0.38709789 0 0.32480687 2.6100243 571.43371
|
||||
5500 1.0551901 -0.42334943 0 0.32784545 2.4333785 571.43371
|
||||
6000 1 -0.45014484 0 0.26175993 2.5188073 571.43371
|
||||
6500 1.0439428 -0.46442749 0 0.27876034 2.2352899 571.43371
|
||||
7000 1 -0.42616126 0 0.2857435 2.4560563 571.43371
|
||||
7500 1.0680429 -0.41282904 0 0.34751579 2.5532595 571.43371
|
||||
8000 1 -0.44461273 0 0.26729203 2.1838508 571.43371
|
||||
8500 1.0212571 -0.43065547 0 0.29638229 2.2193889 571.43371
|
||||
9000 1 -0.43364252 0 0.27826224 2.4244927 571.43371
|
||||
9500 1.1269004 -0.48721451 0 0.31503125 2.3601218 571.43371
|
||||
10000 1 -0.50814904 0 0.20375572 2.3234126 571.43371
|
||||
Loop time of 3.45458 on 4 procs for 10000 steps with 420 atoms
|
||||
2000 1 -0.41052955 0 0.30137522 2.8657413 571.43371
|
||||
2500 1.1228407 -0.37042187 0 0.4289338 2.945087 571.43371
|
||||
3000 1 -0.38445437 0 0.32745039 2.5940132 571.43371
|
||||
3500 0.98347805 -0.45261096 0 0.24753175 2.7993099 571.43371
|
||||
4000 1 -0.4065517 0 0.30535307 2.6210066 571.43371
|
||||
4500 1.1209102 -0.40962998 0 0.38835132 2.4000886 571.43371
|
||||
5000 1 -0.41496008 0 0.29694469 2.4655161 571.43371
|
||||
5500 0.97933303 -0.39271136 0 0.30448049 2.7152128 571.43371
|
||||
6000 1 -0.3939977 0 0.31790706 2.4334363 571.43371
|
||||
6500 1.0519775 -0.50040975 0 0.24849803 2.5037073 571.43371
|
||||
7000 1 -0.42318431 0 0.28872046 2.467848 571.43371
|
||||
7500 1.1143879 -0.41498175 0 0.37835632 2.4540473 571.43371
|
||||
8000 1 -0.46010124 0 0.25180353 2.5558114 571.43371
|
||||
8500 1.0240867 -0.45394562 0 0.27510657 2.4271829 571.43371
|
||||
9000 1 -0.4381772 0 0.27372756 2.4112541 571.43371
|
||||
9500 1.0233668 -0.40460424 0 0.32393546 2.4071091 571.43371
|
||||
10000 1 -0.4130336 0 0.29887116 2.3859891 571.43371
|
||||
Loop time of 3.50719 on 4 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.0726623 (2.10336)
|
||||
Neigh time (%) = 0.0228513 (0.661479)
|
||||
Comm time (%) = 2.63741 (76.3452)
|
||||
Outpt time (%) = 0.164288 (4.75566)
|
||||
Other time (%) = 0.55737 (16.1343)
|
||||
Pair time (%) = 0.0712182 (2.03064)
|
||||
Neigh time (%) = 0.0222434 (0.634224)
|
||||
Comm time (%) = 2.6781 (76.3603)
|
||||
Outpt time (%) = 0.162613 (4.63657)
|
||||
Other time (%) = 0.573015 (16.3383)
|
||||
|
||||
Nlocal: 105 ave 116 max 93 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 40.25 ave 43 max 36 min
|
||||
Nlocal: 105 ave 113 max 93 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Neighs: 238.75 ave 307 max 175 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 41.5 ave 48 max 34 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 235.25 ave 295 max 177 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 955
|
||||
Ave neighs/atom = 2.27381
|
||||
Neighbor list builds = 967
|
||||
Total # of neighbors = 941
|
||||
Ave neighs/atom = 2.24048
|
||||
Neighbor list builds = 964
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -87,36 +87,36 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
2000 1 -0.39956949 0 0.31233527 1.2499009 582.89761
|
||||
2500 1.2236323 -0.40128446 0 0.46982521 1.4279626 569.92814
|
||||
3000 1 -0.48849341 0 0.22341135 1.5094342 553.53722
|
||||
3500 1.2404529 -0.63017441 0 0.25290988 1.7684925 535.11692
|
||||
4000 1 -0.71550459 0 -0.0035998233 2.2080667 516.62241
|
||||
4500 1.2252925 -0.76523375 0 0.10705778 2.6150526 503.09392
|
||||
5000 1 -0.79183795 0 -0.079933193 3.0396463 499.00782
|
||||
5500 1.2154662 -0.76641284 0 0.098883321 2.5749248 501.79835
|
||||
6000 1 -0.64579024 0 0.066114526 2.1632023 511.927
|
||||
6500 1.2040094 -0.67569325 0 0.18144675 1.988296 515.52367
|
||||
7000 1 -0.67495483 0 0.036949936 1.8145292 515.56679
|
||||
7500 1.224424 -0.70211643 0 0.16955688 1.9563915 513.39341
|
||||
8000 1 -0.68750419 0 0.024400573 2.2133264 508.15889
|
||||
8500 1.1991285 -0.81030024 0 0.04336508 2.5391079 501.58914
|
||||
9000 1 -0.79950245 0 -0.087597685 2.5700917 498.68874
|
||||
9500 1.2060053 -0.68460543 0 0.17395548 2.4774286 501.9809
|
||||
10000 1 -0.7187822 0 -0.0068774412 2.1346851 507.66533
|
||||
Loop time of 0.767843 on 1 procs for 10000 steps with 420 atoms
|
||||
3500 1.2404531 -0.63017461 0 0.25290984 1.7684919 535.11692
|
||||
4000 1 -0.71551408 0 -0.0036093194 2.2079801 516.62236
|
||||
4500 1.2253142 -0.76279403 0 0.10951296 2.6160527 503.09551
|
||||
5000 1 -0.79031676 0 -0.078411998 3.0921313 499.00007
|
||||
5500 1.2025712 -0.74032174 0 0.11579442 2.5892112 502.06255
|
||||
6000 1 -0.6581062 0 0.053798563 2.0984473 510.32132
|
||||
6500 1.2126636 -0.65632165 0 0.20697931 2.0771501 515.46227
|
||||
7000 1 -0.68607157 0 0.02583319 1.9548014 518.03757
|
||||
7500 1.2318514 -0.64168507 0 0.23527579 1.8621166 515.41686
|
||||
8000 1 -0.69622159 0 0.015683171 2.1564483 508.61671
|
||||
8500 1.2204376 -0.74071986 0 0.12811549 2.3967887 501.80266
|
||||
9000 1 -0.79193368 0 -0.080028922 2.4413256 499.77059
|
||||
9500 1.2151255 -0.75195108 0 0.11310255 2.4315907 500.33116
|
||||
10000 1 -0.76066018 0 -0.048755416 2.4113886 502.50751
|
||||
Loop time of 0.775575 on 1 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.240073 (31.266)
|
||||
Neigh time (%) = 0.0380447 (4.95475)
|
||||
Comm time (%) = 0.0155265 (2.0221)
|
||||
Outpt time (%) = 0.258772 (33.7012)
|
||||
Other time (%) = 0.215426 (28.056)
|
||||
Pair time (%) = 0.233373 (30.0904)
|
||||
Neigh time (%) = 0.0400939 (5.16957)
|
||||
Comm time (%) = 0.0160425 (2.06846)
|
||||
Outpt time (%) = 0.257045 (33.1425)
|
||||
Other time (%) = 0.22902 (29.5291)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 50 ave 50 max 50 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1126 ave 1126 max 1126 min
|
||||
Neighs: 1124 ave 1124 max 1124 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1126
|
||||
Ave neighs/atom = 2.68095
|
||||
Neighbor list builds = 560
|
||||
Total # of neighbors = 1124
|
||||
Ave neighs/atom = 2.67619
|
||||
Neighbor list builds = 562
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -85,38 +85,38 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
1000 1 -0.35701441 0 0.35489035 2.0579148 585.60492
|
||||
1500 1.2368663 -0.37709732 0 0.50343367 1.4868643 587.08385
|
||||
2000 1 -0.39362939 0 0.31827537 1.4238684 578.83266
|
||||
2500 1.2272957 -0.423819 0 0.44989865 1.4547395 570.04942
|
||||
3000 1 -0.49143404 0 0.22047072 1.5348968 554.87718
|
||||
3500 1.2444907 -0.59761795 0 0.28834088 1.8757604 536.90691
|
||||
4000 1 -0.70134359 0 0.010561171 2.1398674 521.35908
|
||||
4500 1.2204821 -0.74251795 0 0.1263491 2.7628995 507.52799
|
||||
5000 1 -0.77812124 0 -0.066216477 2.9593453 500.99765
|
||||
5500 1.2036047 -0.76286922 0 0.093982666 2.6929974 506.25167
|
||||
6000 1 -0.77204718 0 -0.060142418 2.4240012 509.91665
|
||||
6500 1.2142987 -0.71937137 0 0.14509369 2.2503511 517.34969
|
||||
7000 1 -0.65416249 0 0.057742269 2.147319 518.76914
|
||||
7500 1.2280812 -0.68399882 0 0.19027806 2.0299907 517.0026
|
||||
8000 1 -0.71589339 0 -0.0039886296 2.2415408 513.76983
|
||||
8500 1.2274811 -0.70229467 0 0.17155497 2.1849604 512.25569
|
||||
9000 1 -0.75920668 0 -0.047301917 2.4592389 508.74337
|
||||
9500 1.2470681 -0.69158384 0 0.1962099 2.1530665 508.86868
|
||||
10000 1 -0.74646656 0 -0.034561799 2.3332271 509.78267
|
||||
Loop time of 4.41382 on 4 procs for 10000 steps with 420 atoms
|
||||
2500 1.2272957 -0.423819 0 0.44989866 1.4547395 570.04942
|
||||
3000 1 -0.49143403 0 0.22047073 1.5348969 554.87718
|
||||
3500 1.2444908 -0.597618 0 0.2883409 1.8757604 536.90691
|
||||
4000 1 -0.70133089 0 0.010573874 2.1399937 521.35928
|
||||
4500 1.2212572 -0.74525028 0 0.12416857 2.7605953 507.52559
|
||||
5000 1 -0.77887442 0 -0.066969662 2.9849792 501.10169
|
||||
5500 1.2118683 -0.76479769 0 0.097937148 2.7555194 505.25255
|
||||
6000 1 -0.64166654 0 0.070238224 2.4653816 510.17292
|
||||
6500 1.2230732 -0.66072614 0 0.20998549 2.0855543 517.97007
|
||||
7000 1 -0.61750407 0 0.094400687 1.9316563 520.97755
|
||||
7500 1.2289276 -0.68159213 0 0.19328728 2.0003789 520.18556
|
||||
8000 1 -0.69786226 0 0.014042499 2.1485637 517.24977
|
||||
8500 1.2206044 -0.75028089 0 0.11867321 2.3924356 513.28362
|
||||
9000 1 -0.75191705 0 -0.040012285 2.521768 509.91505
|
||||
9500 1.2149548 -0.71491732 0 0.15001477 2.3827722 508.86228
|
||||
10000 1 -0.71239141 0 -0.00048664424 2.3193862 508.75244
|
||||
Loop time of 4.51908 on 4 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.0798401 (1.80886)
|
||||
Neigh time (%) = 0.013763 (0.311815)
|
||||
Comm time (%) = 2.65315 (60.11)
|
||||
Outpt time (%) = 0.310198 (7.02788)
|
||||
Other time (%) = 1.35687 (30.7415)
|
||||
Pair time (%) = 0.0766262 (1.69562)
|
||||
Neigh time (%) = 0.0136825 (0.302772)
|
||||
Comm time (%) = 2.73289 (60.4745)
|
||||
Outpt time (%) = 0.308516 (6.82697)
|
||||
Other time (%) = 1.38736 (30.7001)
|
||||
|
||||
Nlocal: 105 ave 107 max 103 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Nghost: 44.75 ave 49 max 41 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Neighs: 278 ave 296 max 259 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Nlocal: 105 ave 107 max 104 min
|
||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||
Nghost: 43.5 ave 45 max 42 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Neighs: 279.5 ave 296 max 265 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 1112
|
||||
Ave neighs/atom = 2.64762
|
||||
Total # of neighbors = 1118
|
||||
Ave neighs/atom = 2.6619
|
||||
Neighbor list builds = 565
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 2d friction simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -105,36 +105,36 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
4000 0.098489874 -3.0667093 0 -3.0260907 -0.25511521 2444.4558
|
||||
5000 0.11379986 -3.0557087 0 -3.0087762 -0.080886978 2444.4558
|
||||
6000 0.11269179 -3.04532 0 -2.9988445 -0.33387724 2444.4558
|
||||
7000 0.1 -3.0380598 0 -2.9968185 -0.32430283 2444.4558
|
||||
8000 0.1 -3.0346457 0 -2.9934044 -0.38023276 2444.4558
|
||||
9000 0.1 -3.0327792 0 -2.9915379 -0.43204961 2444.4558
|
||||
10000 0.11908329 -3.0384756 0 -2.9893641 -0.34377218 2444.4558
|
||||
11000 0.1 -3.0307666 0 -2.9895253 -0.46039249 2444.4558
|
||||
12000 0.11748666 -3.0410033 0 -2.9925503 -0.21956005 2444.4558
|
||||
13000 0.1 -3.0416003 0 -3.000359 -0.3651589 2444.4558
|
||||
14000 0.11069381 -3.0439855 0 -2.998334 -0.28704457 2444.4558
|
||||
15000 0.11218605 -3.0480708 0 -3.0018038 -0.32666261 2444.4558
|
||||
16000 0.11189162 -3.0483127 0 -3.0021671 -0.23171462 2444.4558
|
||||
17000 0.11423906 -3.0474938 0 -3.0003802 -0.34260897 2444.4558
|
||||
18000 0.11548632 -3.047828 0 -3.0002 -0.31060102 2444.4558
|
||||
19000 0.10034246 -3.0488263 0 -3.0074438 -0.2527683 2444.4558
|
||||
20000 0.10505024 -3.0494404 0 -3.0061164 -0.31791192 2444.4558
|
||||
Loop time of 10.8242 on 1 procs for 20000 steps with 1724 atoms
|
||||
7000 0.1 -3.0380598 0 -2.9968185 -0.32430244 2444.4558
|
||||
8000 0.1 -3.0346458 0 -2.9934045 -0.38022997 2444.4558
|
||||
9000 0.1 -3.0323928 0 -2.9911515 -0.42944097 2444.4558
|
||||
10000 0.1 -3.0354969 0 -2.9942556 -0.3547036 2444.4558
|
||||
11000 0.11248007 -3.0371526 0 -2.9907643 -0.42222237 2444.4558
|
||||
12000 0.10241295 -3.0422315 0 -2.9999951 -0.24193736 2444.4558
|
||||
13000 0.11139984 -3.044969 0 -2.9990263 -0.32692165 2444.4558
|
||||
14000 0.099297055 -3.0415792 0 -3.0006278 -0.34441013 2444.4558
|
||||
15000 0.11494243 -3.045278 0 -2.9978742 -0.26868839 2444.4558
|
||||
16000 0.11211716 -3.0460201 0 -2.9997815 -0.27620024 2444.4558
|
||||
17000 0.11246574 -3.0461857 0 -2.9998034 -0.31782055 2444.4558
|
||||
18000 0.11194476 -3.0440786 0 -2.9979112 -0.35902467 2444.4558
|
||||
19000 0.11200621 -3.0473992 0 -3.0012064 -0.25540459 2444.4558
|
||||
20000 0.10818968 -3.0456459 0 -3.0010271 -0.29452342 2444.4558
|
||||
Loop time of 10.662 on 1 procs for 20000 steps with 1724 atoms
|
||||
|
||||
Pair time (%) = 9.04606 (83.5728)
|
||||
Neigh time (%) = 0.446001 (4.12042)
|
||||
Comm time (%) = 0.0695286 (0.642346)
|
||||
Outpt time (%) = 0.105748 (0.976966)
|
||||
Other time (%) = 1.15683 (10.6875)
|
||||
Pair time (%) = 8.89733 (83.4491)
|
||||
Neigh time (%) = 0.434347 (4.07379)
|
||||
Comm time (%) = 0.0713072 (0.668798)
|
||||
Outpt time (%) = 0.105844 (0.992721)
|
||||
Other time (%) = 1.15316 (10.8156)
|
||||
|
||||
Nlocal: 1724 ave 1724 max 1724 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 146 ave 146 max 146 min
|
||||
Nghost: 145 ave 145 max 145 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 14389 ave 14389 max 14389 min
|
||||
Neighs: 14369 ave 14369 max 14369 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 14389
|
||||
Ave neighs/atom = 8.34629
|
||||
Neighbor list builds = 723
|
||||
Total # of neighbors = 14369
|
||||
Ave neighs/atom = 8.33469
|
||||
Neighbor list builds = 717
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 2d friction simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -105,36 +105,36 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
4000 0.096012911 -3.0565129 0 -3.0169159 -0.027674947 2444.4558
|
||||
5000 0.1 -3.0465555 0 -3.0053142 -0.09934336 2444.4558
|
||||
6000 0.11642983 -3.0390782 0 -2.991061 -0.21038719 2444.4558
|
||||
7000 0.11597773 -3.0331763 0 -2.9853456 -0.46354951 2444.4558
|
||||
8000 0.11937916 -3.0305564 0 -2.9813229 -0.30779256 2444.4558
|
||||
9000 0.11110731 -3.0274253 0 -2.9816032 -0.5245514 2444.4558
|
||||
10000 0.11533593 -3.0167931 0 -2.969227 -0.3589085 2444.4558
|
||||
11000 0.11347587 -3.0130738 0 -2.9662749 -0.47723571 2444.4558
|
||||
12000 0.10688909 -3.0229092 0 -2.9788267 -0.31337183 2444.4558
|
||||
13000 0.11881914 -3.0191983 0 -2.9701958 -0.43871352 2444.4558
|
||||
14000 0.10970971 -3.0345115 0 -2.9892658 -0.26475254 2444.4558
|
||||
15000 0.10683593 -3.030202 0 -2.9861414 -0.37883026 2444.4558
|
||||
16000 0.11039182 -3.0315771 0 -2.9860501 -0.31830843 2444.4558
|
||||
17000 0.11294566 -3.0314496 0 -2.9848693 -0.34449141 2444.4558
|
||||
18000 0.11747267 -3.0330363 0 -2.984589 -0.21439976 2444.4558
|
||||
19000 0.11287946 -3.0392425 0 -2.9926895 -0.38778831 2444.4558
|
||||
20000 0.10942894 -3.0360473 0 -2.9909174 -0.3375786 2444.4558
|
||||
Loop time of 10.1725 on 4 procs for 20000 steps with 1724 atoms
|
||||
7000 0.11597773 -3.0331763 0 -2.9853456 -0.46354952 2444.4558
|
||||
8000 0.11937909 -3.0305563 0 -2.9813228 -0.30779188 2444.4558
|
||||
9000 0.11109992 -3.0274146 0 -2.9815956 -0.52451724 2444.4558
|
||||
10000 0.11600378 -3.0164577 0 -2.9686163 -0.35721513 2444.4558
|
||||
11000 0.11403444 -3.0138385 0 -2.9668092 -0.45128937 2444.4558
|
||||
12000 0.11732466 -3.0220572 0 -2.973671 -0.26756468 2444.4558
|
||||
13000 0.10909933 -3.0270216 0 -2.9820276 -0.39570586 2444.4558
|
||||
14000 0.10530217 -3.0326565 0 -2.9892285 -0.1708647 2444.4558
|
||||
15000 0.11252086 -3.0326775 0 -2.9862724 -0.41750799 2444.4558
|
||||
16000 0.10635548 -3.0310857 0 -2.9872233 -0.27111401 2444.4558
|
||||
17000 0.11718463 -3.036313 0 -2.9879845 -0.34485392 2444.4558
|
||||
18000 0.11632659 -3.0376748 0 -2.9897002 -0.2781061 2444.4558
|
||||
19000 0.11302219 -3.0324168 0 -2.985805 -0.35512798 2444.4558
|
||||
20000 0.11916746 -3.0379931 0 -2.9888469 -0.30162295 2444.4558
|
||||
Loop time of 10.6193 on 4 procs for 20000 steps with 1724 atoms
|
||||
|
||||
Pair time (%) = 2.58861 (25.4472)
|
||||
Neigh time (%) = 0.120185 (1.18147)
|
||||
Comm time (%) = 5.72797 (56.3083)
|
||||
Outpt time (%) = 0.114749 (1.12803)
|
||||
Other time (%) = 1.621 (15.9351)
|
||||
Pair time (%) = 2.52288 (23.7575)
|
||||
Neigh time (%) = 0.122403 (1.15265)
|
||||
Comm time (%) = 6.15133 (57.926)
|
||||
Outpt time (%) = 0.114496 (1.07819)
|
||||
Other time (%) = 1.70818 (16.0857)
|
||||
|
||||
Nlocal: 431 ave 494 max 376 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Nghost: 95 ave 124 max 75 min
|
||||
Histogram: 1 1 0 0 1 0 0 0 0 1
|
||||
Neighs: 3578.5 ave 4170 max 3130 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
Nlocal: 431 ave 486 max 376 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Nghost: 95 ave 119 max 75 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Neighs: 3599 ave 4160 max 3136 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 14314
|
||||
Ave neighs/atom = 8.30278
|
||||
Neighbor list builds = 703
|
||||
Total # of neighbors = 14396
|
||||
Ave neighs/atom = 8.35035
|
||||
Neighbor list builds = 708
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,169 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# 2d indenter simulation
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute new mobile temp
|
||||
velocity mobile create 0.2 482748 temp new
|
||||
fix 1 all nve
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0
|
||||
fix 5 all enforce2d
|
||||
|
||||
# Run with indenter
|
||||
|
||||
timestep 0.003
|
||||
thermo 1000
|
||||
thermo_modify temp new
|
||||
|
||||
dump 1 all atom 250 dump.indent
|
||||
run 30000
|
||||
Memory usage per processor = 1.681 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898
|
||||
1000 0.11974254 -3.0876892 0 -2.9853378 -0.037066341 440.70336
|
||||
2000 0.12086797 -3.0886512 0 -2.9853378 -0.39890862 444.27124
|
||||
3000 0.11671309 -3.0840074 0 -2.9842455 -0.34866631 442.86992
|
||||
4000 0.12339115 -3.1000529 0 -2.9945828 -0.049706317 438.90862
|
||||
5000 0.10860594 -3.0866045 0 -2.9937722 -0.47982999 443.91419
|
||||
6000 0.11839788 -3.0929689 0 -2.9917669 -0.033460572 442.61903
|
||||
7000 0.12194527 -3.0835584 0 -2.9793242 -0.13984271 443.27826
|
||||
8000 0.11671309 -3.0862884 0 -2.9865265 0.073966694 441.62891
|
||||
9000 0.12449823 -3.0880806 0 -2.9816643 0.286535 439.19731
|
||||
10000 0.12475263 -3.0830722 0 -2.9764384 0.38108754 440.41873
|
||||
11000 0.11198118 -3.0743549 0 -2.9786377 0.67596956 438.41816
|
||||
12000 0.10823034 -3.0621355 0 -2.9696244 0.6649774 441.05346
|
||||
13000 0.1194298 -3.0579575 0 -2.9558734 1.0886185 437.64369
|
||||
14000 0.12310403 -3.051382 0 -2.9461573 0.87094191 445.45575
|
||||
15000 0.11148461 -3.0402208 0 -2.944928 1.0042519 451.82352
|
||||
16000 0.1232234 -3.041552 0 -2.9362254 0.75832843 456.81936
|
||||
17000 0.12311118 -3.030034 0 -2.9248033 1.0485054 452.8323
|
||||
18000 0.12062541 -3.0261654 0 -2.9230594 1.3986204 451.63454
|
||||
19000 0.11959431 -3.0143087 0 -2.912084 1.3963137 457.8413
|
||||
20000 0.12233664 -3.0015902 0 -2.8970214 1.1239088 470.04008
|
||||
21000 0.1210006 -3.0285204 0 -2.9250937 0.76618907 472.8416
|
||||
22000 0.11505847 -3.0270978 0 -2.9287502 0.59179225 475.44735
|
||||
23000 0.1062361 -3.0129563 0 -2.9221497 1.0766136 470.98023
|
||||
24000 0.11761512 -3.0246021 0 -2.9240692 1.2262 469.69643
|
||||
25000 0.11981477 -3.0157425 0 -2.9133294 1.2723006 468.26408
|
||||
26000 0.12526457 -3.0176582 0 -2.9105868 1.0036044 471.88494
|
||||
27000 0.11104219 -3.0000175 0 -2.9051029 1.2623107 472.11836
|
||||
28000 0.11671309 -2.9905489 0 -2.890787 1.3454172 477.01331
|
||||
29000 0.1157317 -2.9898633 0 -2.8909403 1.4303533 475.82073
|
||||
30000 0.11229533 -2.9715928 0 -2.875607 1.7055554 475.0214
|
||||
Loop time of 4.35538 on 1 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 3.31685 (76.1553)
|
||||
Neigh time (%) = 0.096602 (2.21799)
|
||||
Comm time (%) = 0.0599802 (1.37715)
|
||||
Outpt time (%) = 0.0780416 (1.79184)
|
||||
Other time (%) = 0.803903 (18.4577)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 112 ave 112 max 112 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3725 ave 3725 max 3725 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3725
|
||||
Ave neighs/atom = 8.86905
|
||||
Neighbor list builds = 618
|
||||
Dangerous builds = 0
|
||||
|
||||
# Run without indenter
|
||||
|
||||
unfix 4
|
||||
run 30000
|
||||
Memory usage per processor = 1.68109 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
30000 0.11229533 -2.9715928 0 -2.875607 1.7064933 474.7603
|
||||
31000 0.11036109 -3.027512 0 -2.9331796 -0.42632541 489.57558
|
||||
32000 0.11671309 -3.0316059 0 -2.931844 -0.82816006 488.68762
|
||||
33000 0.11506437 -3.0465535 0 -2.9482009 0.47107994 470.54092
|
||||
34000 0.11715768 -3.0644476 0 -2.9643057 -0.58366391 472.44475
|
||||
35000 0.11671309 -3.0760041 0 -2.9762422 -0.56272676 468.94534
|
||||
36000 0.12398752 -3.0925677 0 -2.9865879 0.18154749 461.46873
|
||||
37000 0.11004378 -3.0806447 0 -2.9865835 -0.75450867 470.31744
|
||||
38000 0.12331239 -3.0816968 0 -2.9762941 -0.35874896 465.5292
|
||||
39000 0.11770948 -3.0880755 0 -2.9874619 -0.077334145 462.50179
|
||||
40000 0.10595189 -3.0780179 0 -2.9874543 -0.65171317 469.13325
|
||||
41000 0.11687792 -3.0879131 0 -2.9880103 -0.068668695 462.98513
|
||||
42000 0.11574146 -3.0869398 0 -2.9880084 -0.30082328 463.98643
|
||||
43000 0.11223471 -3.0701662 0 -2.9742322 -0.59425846 469.81909
|
||||
44000 0.11234637 -3.0803957 0 -2.9843663 0.0015987796 460.76994
|
||||
45000 0.10734997 -3.0761205 0 -2.9843618 -0.48776299 468.44091
|
||||
46000 0.11833938 -3.0742037 0 -2.9730517 -0.46109525 467.77871
|
||||
47000 0.12350467 -3.0786237 0 -2.9730567 -0.017318306 462.96842
|
||||
48000 0.11168549 -3.0788522 0 -2.9833877 -0.58269784 466.98458
|
||||
49000 0.11090762 -3.0781886 0 -2.983389 -0.21864257 465.45083
|
||||
50000 0.12296496 -3.0885018 0 -2.983396 -0.1588736 464.51112
|
||||
51000 0.11590575 -3.0714767 0 -2.9724049 -0.48592248 468.01334
|
||||
52000 0.11536929 -3.0817269 0 -2.9831136 -0.19186601 465.75759
|
||||
53000 0.12007435 -3.0857508 0 -2.9831159 -0.3050418 464.31207
|
||||
54000 0.11199238 -3.0788416 0 -2.9831148 -0.56772285 466.82226
|
||||
55000 0.12055936 -3.0861672 0 -2.9831176 -0.15701886 463.59609
|
||||
56000 0.11000648 -3.0771402 0 -2.9831108 -0.39372924 466.93212
|
||||
57000 0.11889607 -3.0847427 0 -2.9831149 -0.43951694 465.66755
|
||||
58000 0.11810413 -3.084068 0 -2.9831171 -0.1305519 463.55643
|
||||
59000 0.11048269 -3.0775486 0 -2.9831122 -0.45654157 467.45681
|
||||
60000 0.12522433 -3.0799036 0 -2.9728666 -0.30388067 465.61143
|
||||
Loop time of 3.99625 on 1 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 3.28251 (82.1398)
|
||||
Neigh time (%) = 0.0976484 (2.4435)
|
||||
Comm time (%) = 0.0598731 (1.49823)
|
||||
Outpt time (%) = 0.078176 (1.95624)
|
||||
Other time (%) = 0.478038 (11.9622)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 105 ave 105 max 105 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3569 ave 3569 max 3569 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3569
|
||||
Ave neighs/atom = 8.49762
|
||||
Neighbor list builds = 627
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,169 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# 2d indenter simulation
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute new mobile temp
|
||||
velocity mobile create 0.2 482748 temp new
|
||||
fix 1 all nve
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0
|
||||
fix 5 all enforce2d
|
||||
|
||||
# Run with indenter
|
||||
|
||||
timestep 0.003
|
||||
thermo 1000
|
||||
thermo_modify temp new
|
||||
|
||||
dump 1 all atom 250 dump.indent
|
||||
run 30000
|
||||
Memory usage per processor = 1.67582 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898
|
||||
1000 0.11573595 -3.0964873 0 -2.9975606 -0.20452577 441.75296
|
||||
2000 0.11519605 -3.0960246 0 -2.9975594 -0.38140765 442.24623
|
||||
3000 0.11367906 -3.0839597 0 -2.9867912 -0.42587846 444.50683
|
||||
4000 0.11618844 -3.0860897 0 -2.9867762 -0.041588892 439.76178
|
||||
5000 0.11327789 -3.0848614 0 -2.9880358 -0.48908114 446.10767
|
||||
6000 0.12058424 -3.0869438 0 -2.983873 0.011479332 440.48452
|
||||
7000 0.11772522 -3.0833477 0 -2.9827207 -0.090395475 442.48351
|
||||
8000 0.12533514 -3.0970033 0 -2.9898715 0.13265726 441.15042
|
||||
9000 0.1198683 -3.0867062 0 -2.9842473 0.340532 439.38624
|
||||
10000 0.12234014 -3.0835007 0 -2.9789291 0.28405153 441.85872
|
||||
11000 0.11082436 -3.0754796 0 -2.9807511 0.62206175 441.23576
|
||||
12000 0.10842719 -3.0646379 0 -2.9719584 0.65396032 442.56232
|
||||
13000 0.11686417 -3.0600388 0 -2.9601477 1.0043055 438.41699
|
||||
14000 0.12557378 -3.0570017 0 -2.949666 0.85725525 442.01753
|
||||
15000 0.11934084 -3.0498848 0 -2.9478768 1.039414 451.6596
|
||||
16000 0.12576912 -3.045218 0 -2.9377154 1.3482055 441.18584
|
||||
17000 0.11546551 -3.0348365 0 -2.936141 1.6321325 439.40025
|
||||
18000 0.12148747 -3.0221154 0 -2.9182726 1.609205 449.17016
|
||||
19000 0.11883785 -3.0036775 0 -2.9020995 1.520402 447.04114
|
||||
20000 0.1116571 -3.0038171 0 -2.9083768 1.4080041 461.66795
|
||||
21000 0.11346038 -2.9899053 0 -2.8929237 1.1345811 473.87873
|
||||
22000 0.11926485 -3.0240387 0 -2.9220957 0.80772178 473.29799
|
||||
23000 0.11612528 -3.0131632 0 -2.9139037 1.156237 470.31955
|
||||
24000 0.11982432 -3.0083335 0 -2.9059122 0.85637496 474.93226
|
||||
25000 0.12180121 -3.0350504 0 -2.9309394 1.0110312 466.45846
|
||||
26000 0.12162669 -3.0227576 0 -2.9187957 1.1166298 470.77026
|
||||
27000 0.12483449 -3.0168213 0 -2.9101175 1.1071559 473.36703
|
||||
28000 0.12163539 -2.9987869 0 -2.8948176 1.3491524 475.55085
|
||||
29000 0.11642057 -2.9769343 0 -2.8774224 1.4239828 480.33353
|
||||
30000 0.10870157 -2.9555739 0 -2.8626599 1.6371116 479.99173
|
||||
Loop time of 12.5054 on 4 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 1.06815 (8.54156)
|
||||
Neigh time (%) = 0.0312489 (0.249884)
|
||||
Comm time (%) = 8.85114 (70.7788)
|
||||
Outpt time (%) = 0.113761 (0.909701)
|
||||
Other time (%) = 2.44105 (19.52)
|
||||
|
||||
Nlocal: 105 ave 117 max 91 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
Nghost: 93.5 ave 101 max 86 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
Neighs: 929.25 ave 1087 max 747 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3717
|
||||
Ave neighs/atom = 8.85
|
||||
Neighbor list builds = 610
|
||||
Dangerous builds = 0
|
||||
|
||||
# Run without indenter
|
||||
|
||||
unfix 4
|
||||
run 30000
|
||||
Memory usage per processor = 1.67618 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
30000 0.10870157 -2.9555739 0 -2.8626599 1.6368667 480.06355
|
||||
31000 0.11742009 -3.0426559 0 -2.9422896 -0.61974385 486.03125
|
||||
32000 0.11743947 -3.0430984 0 -2.9427156 -0.57446095 484.38425
|
||||
33000 0.10906758 -3.0521153 0 -2.9588885 0.14488684 474.83856
|
||||
34000 0.10882162 -3.0517476 0 -2.958731 -0.58875864 480.56035
|
||||
35000 0.11728178 -3.0700596 0 -2.9698116 -0.46728955 467.83801
|
||||
36000 0.11671309 -3.0835435 0 -2.9837816 -0.077854446 461.75538
|
||||
37000 0.120273 -3.0765385 0 -2.9737337 -0.74814441 469.04134
|
||||
38000 0.12413228 -3.079837 0 -2.9737335 -0.15354163 463.06311
|
||||
39000 0.12345628 -3.0896373 0 -2.9841116 -0.23037447 462.80682
|
||||
40000 0.1166066 -3.0635026 0 -2.9638317 -0.64725173 470.43369
|
||||
41000 0.12616282 -3.0825618 0 -2.9747226 -0.13979263 464.17299
|
||||
42000 0.11862874 -3.0761208 0 -2.9747215 -0.29238931 465.83769
|
||||
43000 0.12615685 -3.0825584 0 -2.9747243 -0.58744843 467.72121
|
||||
44000 0.11812006 -3.0862676 0 -2.9853031 -0.0078490026 462.42136
|
||||
45000 0.10864373 -3.0781653 0 -2.9853008 -0.53226994 467.96375
|
||||
46000 0.11996098 -3.0766086 0 -2.9740706 -0.35300687 466.55589
|
||||
47000 0.11487693 -3.08309 0 -2.9848975 -0.10935691 463.30064
|
||||
48000 0.11128933 -3.0800228 0 -2.984897 -0.68208339 468.91279
|
||||
49000 0.11858895 -3.0862639 0 -2.9848986 -0.10614179 463.11287
|
||||
50000 0.12202384 -3.0892005 0 -2.9848991 -0.35616069 463.67518
|
||||
51000 0.11530148 -3.0719631 0 -2.9734078 -0.43855455 466.29926
|
||||
52000 0.12316813 -3.0786916 0 -2.9734122 -0.023049947 462.07281
|
||||
53000 0.12121289 -3.077019 0 -2.9734108 -0.42199794 465.63991
|
||||
54000 0.11979361 -3.0778751 0 -2.9754801 -0.38084683 466.40222
|
||||
55000 0.11359682 -3.0725746 0 -2.9754763 -0.18918704 463.36256
|
||||
56000 0.11572799 -3.0744002 0 -2.9754804 -0.45381349 467.8495
|
||||
57000 0.11398541 -3.0831681 0 -2.9857377 -0.29591888 464.15295
|
||||
58000 0.11381093 -3.083018 0 -2.9857367 -0.27375249 463.32923
|
||||
59000 0.11715994 -3.0858831 0 -2.9857392 -0.46384172 466.24658
|
||||
60000 0.11710754 -3.0858382 0 -2.9857391 -0.24533836 463.04101
|
||||
Loop time of 13.0227 on 4 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 1.04613 (8.03316)
|
||||
Neigh time (%) = 0.0321465 (0.24685)
|
||||
Comm time (%) = 9.40179 (72.1955)
|
||||
Outpt time (%) = 0.114501 (0.879247)
|
||||
Other time (%) = 2.42811 (18.6452)
|
||||
|
||||
Nlocal: 105 ave 111 max 100 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 92.25 ave 95 max 88 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
Neighs: 892.25 ave 1002 max 792 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 3569
|
||||
Ave neighs/atom = 8.49762
|
||||
Neighbor list builds = 634
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,169 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d indenter simulation
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute new mobile temp
|
||||
velocity mobile create 0.2 482748 temp new
|
||||
fix 1 all nve
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0
|
||||
fix 5 all enforce2d
|
||||
|
||||
# Run with indenter
|
||||
|
||||
timestep 0.003
|
||||
thermo 1000
|
||||
thermo_modify temp new
|
||||
|
||||
dump 1 all atom 250 dump.indent
|
||||
run 30000
|
||||
Memory usage per processor = 1.681 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898
|
||||
1000 0.11974254 -3.0876892 0 -2.9853378 -0.037066341 440.70336
|
||||
2000 0.12086797 -3.0886512 0 -2.9853378 -0.39890862 444.27124
|
||||
3000 0.11671309 -3.0840074 0 -2.9842455 -0.34866631 442.86992
|
||||
4000 0.12339115 -3.1000529 0 -2.9945828 -0.049706317 438.90862
|
||||
5000 0.10860594 -3.0866045 0 -2.9937722 -0.47982999 443.91419
|
||||
6000 0.11839788 -3.0929689 0 -2.9917669 -0.033460572 442.61903
|
||||
7000 0.12194527 -3.0835584 0 -2.9793242 -0.13984271 443.27826
|
||||
8000 0.11671309 -3.0862884 0 -2.9865265 0.073966694 441.62891
|
||||
9000 0.12449823 -3.0880806 0 -2.9816643 0.286535 439.19731
|
||||
10000 0.12475263 -3.0830722 0 -2.9764384 0.38108755 440.41873
|
||||
11000 0.11198118 -3.0743549 0 -2.9786377 0.67596956 438.41816
|
||||
12000 0.10823034 -3.0621355 0 -2.9696244 0.66497739 441.05346
|
||||
13000 0.1194298 -3.0579575 0 -2.9558734 1.0886185 437.64369
|
||||
14000 0.12310404 -3.051382 0 -2.9461573 0.8709418 445.45576
|
||||
15000 0.11148459 -3.0402208 0 -2.944928 1.0042516 451.82353
|
||||
16000 0.12322327 -3.041552 0 -2.9362254 0.75832747 456.81933
|
||||
17000 0.12311088 -3.0300335 0 -2.924803 1.0485184 452.83217
|
||||
18000 0.12062516 -3.0261639 0 -2.9230581 1.3986189 451.63458
|
||||
19000 0.11958004 -3.0142969 0 -2.9120844 1.3964253 457.84108
|
||||
20000 0.12231468 -3.0015738 0 -2.8970239 1.1240498 470.04449
|
||||
21000 0.12075603 -3.0281424 0 -2.9249248 0.77047496 472.82097
|
||||
22000 0.1140902 -3.0149866 0 -2.9174666 0.59890761 475.27346
|
||||
23000 0.11660315 -3.022367 0 -2.9226991 0.86533578 474.33185
|
||||
24000 0.11788061 -3.0130282 0 -2.9122684 1.0089196 468.47962
|
||||
25000 0.11677694 -3.027 0 -2.9271835 0.95315571 470.28897
|
||||
26000 0.12227277 -3.0174852 0 -2.9129711 1.0595574 469.3955
|
||||
27000 0.11778994 -3.0019697 0 -2.9012873 1.2973295 472.846
|
||||
28000 0.10834261 -2.9909288 0 -2.8983217 1.4598621 471.38654
|
||||
29000 0.11506991 -2.9815688 0 -2.8832114 1.6220695 475.78184
|
||||
30000 0.1137611 -2.9910145 0 -2.8937758 1.5390363 476.49487
|
||||
Loop time of 4.37522 on 1 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 3.37476 (77.1334)
|
||||
Neigh time (%) = 0.0958061 (2.18974)
|
||||
Comm time (%) = 0.0581815 (1.3298)
|
||||
Outpt time (%) = 0.0787945 (1.80092)
|
||||
Other time (%) = 0.767685 (17.5462)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 110 ave 110 max 110 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3704 ave 3704 max 3704 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3704
|
||||
Ave neighs/atom = 8.81905
|
||||
Neighbor list builds = 620
|
||||
Dangerous builds = 0
|
||||
|
||||
# Run without indenter
|
||||
|
||||
unfix 4
|
||||
run 30000
|
||||
Memory usage per processor = 1.68109 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
30000 0.1137611 -2.9910145 0 -2.8937758 1.5390363 476.49487
|
||||
31000 0.11111993 -3.0361785 0 -2.9411974 -0.27734293 487.43496
|
||||
32000 0.12226168 -3.0352443 0 -2.9307397 -0.65334794 484.5377
|
||||
33000 0.12141332 -3.0559903 0 -2.9522108 0.2052495 480.86455
|
||||
34000 0.11608515 -3.0513192 0 -2.952094 -0.40452569 486.60815
|
||||
35000 0.12135397 -3.0431351 0 -2.9394063 -0.54073868 492.67492
|
||||
36000 0.11867423 -3.0517805 0 -2.9503423 0.17502223 481.35439
|
||||
37000 0.11592678 -3.0389976 0 -2.9399078 -0.45434566 489.41107
|
||||
38000 0.12303667 -3.0448814 0 -2.9397144 -0.37442535 488.51063
|
||||
39000 0.11824399 -3.0658885 0 -2.964818 -0.020875637 485.34869
|
||||
40000 0.10891424 -3.0684735 0 -2.9753777 -0.40194667 490.36569
|
||||
41000 0.11971963 -3.0777108 0 -2.975379 -0.31502752 485.70356
|
||||
42000 0.12242279 -3.0800244 0 -2.975382 -0.29154762 485.64123
|
||||
43000 0.11191041 -3.0710358 0 -2.9753791 -0.47381376 485.98823
|
||||
44000 0.11663432 -3.0750759 0 -2.9753813 -0.16155045 483.58595
|
||||
45000 0.11931527 -3.0773695 0 -2.9753833 -0.26683012 485.76005
|
||||
46000 0.11602561 -3.0745521 0 -2.9753778 -0.43504309 488.91425
|
||||
47000 0.11378336 -3.072636 0 -2.9753783 -0.065265912 485.31689
|
||||
48000 0.11466706 -3.0733926 0 -2.9753796 -0.34617216 489.24951
|
||||
49000 0.11892658 -3.0770335 0 -2.9753796 -0.34745886 486.45808
|
||||
50000 0.11518751 -3.0738396 0 -2.9753817 -0.13713339 483.56692
|
||||
51000 0.11924377 -3.0773057 0 -2.9753807 -0.46696512 487.41041
|
||||
52000 0.12732939 -3.084182 0 -2.9753457 -0.31430325 483.886
|
||||
53000 0.1184932 -3.0766623 0 -2.9753788 -0.22727456 485.05121
|
||||
54000 0.10979213 -3.0692247 0 -2.9753786 -0.46578194 487.22102
|
||||
55000 0.11813596 -3.0763601 0 -2.975382 -0.21269197 485.60016
|
||||
56000 0.11927788 -3.0820716 0 -2.9801174 -0.39257652 488.29363
|
||||
57000 0.11370876 -3.077309 0 -2.9801151 -0.42695354 487.36404
|
||||
58000 0.10977322 -3.0750653 0 -2.9812353 -0.13698023 483.43933
|
||||
59000 0.11837611 -3.0824237 0 -2.9812403 -0.42226934 488.24864
|
||||
60000 0.12513787 -3.0760063 0 -2.9690432 -0.27843098 488.02101
|
||||
Loop time of 4.06116 on 1 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 3.34916 (82.4682)
|
||||
Neigh time (%) = 0.097434 (2.39917)
|
||||
Comm time (%) = 0.0584626 (1.43956)
|
||||
Outpt time (%) = 0.0787721 (1.93965)
|
||||
Other time (%) = 0.477326 (11.7534)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 106 ave 106 max 106 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3564 ave 3564 max 3564 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3564
|
||||
Ave neighs/atom = 8.48571
|
||||
Neighbor list builds = 632
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,169 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d indenter simulation
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute new mobile temp
|
||||
velocity mobile create 0.2 482748 temp new
|
||||
fix 1 all nve
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0
|
||||
fix 5 all enforce2d
|
||||
|
||||
# Run with indenter
|
||||
|
||||
timestep 0.003
|
||||
thermo 1000
|
||||
thermo_modify temp new
|
||||
|
||||
dump 1 all atom 250 dump.indent
|
||||
run 30000
|
||||
Memory usage per processor = 1.67582 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898
|
||||
1000 0.11573595 -3.0964873 0 -2.9975606 -0.20452577 441.75296
|
||||
2000 0.11519605 -3.0960246 0 -2.9975594 -0.38140765 442.24623
|
||||
3000 0.11367906 -3.0839597 0 -2.9867912 -0.42587846 444.50683
|
||||
4000 0.11618844 -3.0860897 0 -2.9867762 -0.041588892 439.76178
|
||||
5000 0.11327789 -3.0848614 0 -2.9880358 -0.48908114 446.10767
|
||||
6000 0.12058424 -3.0869438 0 -2.983873 0.011479332 440.48452
|
||||
7000 0.11772522 -3.0833477 0 -2.9827207 -0.090395475 442.48351
|
||||
8000 0.12533514 -3.0970033 0 -2.9898715 0.13265726 441.15042
|
||||
9000 0.1198683 -3.0867062 0 -2.9842473 0.340532 439.38624
|
||||
10000 0.12234014 -3.0835007 0 -2.9789291 0.28405153 441.85872
|
||||
11000 0.11082436 -3.0754796 0 -2.9807511 0.62206175 441.23576
|
||||
12000 0.10842719 -3.0646379 0 -2.9719584 0.65396033 442.56232
|
||||
13000 0.11686417 -3.0600388 0 -2.9601477 1.0043055 438.41699
|
||||
14000 0.12557378 -3.0570017 0 -2.949666 0.85725522 442.01753
|
||||
15000 0.11934083 -3.0498848 0 -2.9478768 1.0394141 451.6596
|
||||
16000 0.12576916 -3.0452181 0 -2.9377154 1.3482057 441.18585
|
||||
17000 0.11546551 -3.0348365 0 -2.9361409 1.6321334 439.4002
|
||||
18000 0.1214883 -3.0221153 0 -2.9182718 1.6092045 449.17018
|
||||
19000 0.11883751 -3.0036774 0 -2.9020996 1.5203993 447.04217
|
||||
20000 0.11165763 -3.0038239 0 -2.9083832 1.4080186 461.67014
|
||||
21000 0.11347925 -2.9899447 0 -2.8929469 1.1346232 473.86859
|
||||
22000 0.11913997 -3.0239282 0 -2.9220919 0.81021913 473.09495
|
||||
23000 0.1148535 -3.0126427 0 -2.9144703 1.1401379 470.54689
|
||||
24000 0.11671309 -3.016222 0 -2.9164601 0.84429095 472.7482
|
||||
25000 0.11161515 -3.0207137 0 -2.9253093 1.0597826 467.28214
|
||||
26000 0.11294692 -3.0085312 0 -2.9119885 1.0112464 469.64427
|
||||
27000 0.12828831 -3.010401 0 -2.9007451 1.0769835 473.94697
|
||||
28000 0.12123681 -3.0107629 0 -2.9071343 0.81020478 478.51729
|
||||
29000 0.12528058 -3.01932 0 -2.912235 1.0826534 472.26351
|
||||
30000 0.11527728 -3.0030382 0 -2.9045036 1.5931211 465.76942
|
||||
Loop time of 13.0055 on 4 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 1.05029 (8.07573)
|
||||
Neigh time (%) = 0.0304075 (0.233804)
|
||||
Comm time (%) = 9.29519 (71.4711)
|
||||
Outpt time (%) = 0.116246 (0.893821)
|
||||
Other time (%) = 2.51339 (19.3255)
|
||||
|
||||
Nlocal: 105 ave 112 max 97 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
Nghost: 95.5 ave 100 max 92 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Neighs: 914.75 ave 1023 max 810 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3659
|
||||
Ave neighs/atom = 8.7119
|
||||
Neighbor list builds = 616
|
||||
Dangerous builds = 0
|
||||
|
||||
# Run without indenter
|
||||
|
||||
unfix 4
|
||||
run 30000
|
||||
Memory usage per processor = 1.67614 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
30000 0.11527728 -3.0030382 0 -2.9045036 1.5932587 465.72917
|
||||
31000 0.11671309 -3.0142211 0 -2.9144592 -0.37706203 481.50962
|
||||
32000 0.11671309 -3.0227063 0 -2.9229444 -0.58012876 480.95432
|
||||
33000 0.10635055 -3.0482223 0 -2.9573179 0.45560579 464.47424
|
||||
34000 0.11877148 -3.0703768 0 -2.9688555 -0.32968186 475.82732
|
||||
35000 0.1157547 -3.0679911 0 -2.9690484 -0.55386822 490.09322
|
||||
36000 0.12250126 -3.0847099 0 -2.9800005 0.16762425 482.76837
|
||||
37000 0.11211273 -3.076227 0 -2.9803973 -0.56416688 485.40738
|
||||
38000 0.12332877 -3.074982 0 -2.9695653 -0.35777769 490.47511
|
||||
39000 0.11065377 -3.0755102 0 -2.9809275 0.014347118 478.2741
|
||||
40000 0.10710169 -3.0724742 0 -2.9809278 -0.55516693 490.26814
|
||||
41000 0.1088162 -3.0739373 0 -2.9809254 -0.069868958 482.39533
|
||||
42000 0.12792219 -3.0902767 0 -2.9809336 -0.26461148 484.55637
|
||||
43000 0.11058857 -3.0754557 0 -2.9809288 -0.64800221 488.40619
|
||||
44000 0.11162461 -3.0763412 0 -2.9809287 0.075505051 482.91497
|
||||
45000 0.11497594 -3.0792046 0 -2.9809275 -0.38338131 485.15347
|
||||
46000 0.10637288 -3.0718511 0 -2.9809276 -0.47729139 489.49592
|
||||
47000 0.11706089 -3.0809897 0 -2.9809305 0.0034214827 482.52084
|
||||
48000 0.11104829 -3.075849 0 -2.9809292 -0.58552878 486.85862
|
||||
49000 0.11245495 -3.0770533 0 -2.9809311 -0.32773345 487.81722
|
||||
50000 0.11875403 -3.0824388 0 -2.9809324 -0.1284175 480.82151
|
||||
51000 0.10815089 -3.0733705 0 -2.9809273 -0.59528979 488.33208
|
||||
52000 0.11766627 -3.0713521 0 -2.9707755 -0.14820961 485.02169
|
||||
53000 0.12125512 -3.0857543 0 -2.98211 -0.27980304 483.66006
|
||||
54000 0.11567186 -3.0809806 0 -2.9821087 -0.51734052 487.77367
|
||||
55000 0.11215173 -3.0779718 0 -2.9821088 -0.13169059 482.81031
|
||||
56000 0.10952092 -3.0757199 0 -2.9821056 -0.35508967 485.28191
|
||||
57000 0.12592796 -3.0770934 0 -2.969455 -0.39550089 487.7802
|
||||
58000 0.11671309 -3.0836904 0 -2.9839285 -0.17868279 485.62136
|
||||
59000 0.10785966 -3.0761158 0 -2.9839215 -0.36413012 486.36951
|
||||
60000 0.12108723 -3.0736236 0 -2.9701228 -0.30955784 486.51342
|
||||
Loop time of 12.9245 on 4 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 1.03264 (7.98985)
|
||||
Neigh time (%) = 0.0303019 (0.234454)
|
||||
Comm time (%) = 9.32815 (72.1744)
|
||||
Outpt time (%) = 0.115188 (0.891241)
|
||||
Other time (%) = 2.41817 (18.7101)
|
||||
|
||||
Nlocal: 105 ave 119 max 89 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 88 ave 91 max 84 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
Neighs: 891.5 ave 1073 max 705 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3566
|
||||
Ave neighs/atom = 8.49048
|
||||
Neighbor list builds = 625
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,364 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# 2d indenter simulation with minimization instead of dynamics
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass * 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 5 all enforce2d
|
||||
|
||||
# minimize with indenter
|
||||
|
||||
thermo 10
|
||||
|
||||
dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
||||
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
|
||||
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
|
||||
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
|
||||
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
|
||||
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
|
||||
60 0 -3.1906458 0 -3.1906458 -0.78391531 435.53833
|
||||
70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
|
||||
74 0 -3.1908431 0 -3.1908431 -0.73891705 435.53833
|
||||
Loop time of 0.088959 on 1 procs for 74 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-3.17275755126 -3.19084058073 -3.19084306284
|
||||
Force two-norm initial, final = 6.74302 0.560627
|
||||
Force max component initial, final = 1.46877 0.0659033
|
||||
Final line search alpha, max atom move = 0.00643442 0.00042405
|
||||
Iterations, force evaluations = 74 411
|
||||
|
||||
Pair time (%) = 0.0751126 (84.4351)
|
||||
Neigh time (%) = 0.000599623 (0.674044)
|
||||
Comm time (%) = 0.000668287 (0.751231)
|
||||
Outpt time (%) = 0.00545979 (6.13742)
|
||||
Other time (%) = 0.0071187 (8.00223)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 95 ave 95 max 95 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3580 ave 3580 max 3580 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3580
|
||||
Ave neighs/atom = 8.52381
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
74 0 -3.1908431 0 -2.0624129 -0.73821499 435.95254
|
||||
80 0 -3.1521235 0 -3.1418193 -0.2610823 435.95258
|
||||
90 0 -3.172501 0 -3.1715058 -0.36505563 436.10565
|
||||
100 0 -3.1770944 0 -3.1759303 -0.36789247 436.07336
|
||||
110 0 -3.179003 0 -3.1778726 -0.34166119 435.98827
|
||||
120 0 -3.1801625 0 -3.1792123 -0.29565217 435.68653
|
||||
130 0 -3.1809815 0 -3.1802941 -0.20027291 434.85768
|
||||
140 0 -3.1811433 0 -3.1804117 -0.18410512 434.64012
|
||||
150 0 -3.1811799 0 -3.1804818 -0.17026693 433.50949
|
||||
153 0 -3.1811948 0 -3.1804962 -0.16744954 434.13212
|
||||
Loop time of 0.0948579 on 1 procs for 79 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.06241291025 -3.1804948246 -3.18049620256
|
||||
Force two-norm initial, final = 1731.02 0.685103
|
||||
Force max component initial, final = 1265.65 0.414535
|
||||
Final line search alpha, max atom move = 0.00404562 0.00167705
|
||||
Iterations, force evaluations = 79 395
|
||||
|
||||
Pair time (%) = 0.0718243 (75.7178)
|
||||
Neigh time (%) = 0.00421 (4.43821)
|
||||
Comm time (%) = 0.000865698 (0.912626)
|
||||
Outpt time (%) = 0.0062809 (6.62137)
|
||||
Other time (%) = 0.011677 (12.31)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 97 ave 97 max 97 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3588 ave 3588 max 3588 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3588
|
||||
Ave neighs/atom = 8.54286
|
||||
Neighbor list builds = 28
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
153 0 -3.1811948 0 -0.18603384 -0.16726967 434.59896
|
||||
160 0 -2.9090761 0 -2.6333579 2.1451765 434.59636
|
||||
170 0 -3.0415034 0 -3.0104612 1.5045655 434.58197
|
||||
180 0 -3.0884003 0 -3.0765732 1.2357823 434.6784
|
||||
190 0 -3.0994422 0 -3.0898461 1.1644145 435.33819
|
||||
200 0 -3.1014094 0 -3.0931133 1.1602171 435.31094
|
||||
210 0 -3.1020409 0 -3.0941305 1.1796845 435.31094
|
||||
218 0 -3.1023729 0 -3.0947356 1.2075369 432.58896
|
||||
Loop time of 0.0618999 on 1 procs for 65 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.186033840731 -3.09473282421 -3.09473557651
|
||||
Force two-norm initial, final = 1763.65 6.09015
|
||||
Force max component initial, final = 923.948 2.61452
|
||||
Final line search alpha, max atom move = 4.46936e-05 0.000116852
|
||||
Iterations, force evaluations = 65 254
|
||||
|
||||
Pair time (%) = 0.0465016 (75.1239)
|
||||
Neigh time (%) = 0.00200272 (3.23541)
|
||||
Comm time (%) = 0.00054121 (0.874331)
|
||||
Outpt time (%) = 0.00475621 (7.68372)
|
||||
Other time (%) = 0.00809813 (13.0826)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 107 ave 107 max 107 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3643 ave 3643 max 3643 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3643
|
||||
Ave neighs/atom = 8.67381
|
||||
Neighbor list builds = 13
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
218 0 -3.1023729 0 2.0539539 1.2038441 433.91592
|
||||
220 0 -2.922584 0 0.072390064 2.606152 433.91496
|
||||
230 0 -2.668658 0 -2.4566172 5.0174959 434.00333
|
||||
240 0 -2.8499593 0 -2.7922824 3.8552424 440.72122
|
||||
250 0 -2.9028377 0 -2.8796685 3.5246606 442.95305
|
||||
260 0 -2.9342106 0 -2.9178617 3.2306885 445.59917
|
||||
270 0 -2.9475552 0 -2.9337449 3.1112267 447.66501
|
||||
280 0 -2.9614138 0 -2.9474061 2.9766789 451.12838
|
||||
290 0 -2.9644522 0 -2.9524572 2.9277774 454.89085
|
||||
298 0 -2.9654767 0 -2.9534571 2.9061935 456.4284
|
||||
Loop time of 0.0732329 on 1 procs for 80 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
2.05395386014 -2.95345586858 -2.95345707065
|
||||
Force two-norm initial, final = 2336.86 4.81197
|
||||
Force max component initial, final = 1033.24 1.12466
|
||||
Final line search alpha, max atom move = 2.17025e-05 2.4408e-05
|
||||
Iterations, force evaluations = 80 284
|
||||
|
||||
Pair time (%) = 0.0531411 (72.5646)
|
||||
Neigh time (%) = 0.00380373 (5.19402)
|
||||
Comm time (%) = 0.000705957 (0.96399)
|
||||
Outpt time (%) = 0.00632286 (8.63391)
|
||||
Other time (%) = 0.00925922 (12.6435)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 111 ave 111 max 111 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3833 ave 3833 max 3833 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3833
|
||||
Ave neighs/atom = 9.12619
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
298 0 -2.9654767 0 8.2210003 2.9190809 454.41334
|
||||
300 0 -2.7621216 0 4.5058916 4.4502299 454.06402
|
||||
310 0 -2.214107 0 -1.8570198 9.1404799 453.2056
|
||||
320 0 -2.5845517 0 -2.5003642 6.8124918 457.44092
|
||||
330 0 -2.6940218 0 -2.6550278 6.0220715 461.81499
|
||||
340 0 -2.7954773 0 -2.7771007 5.055505 471.64033
|
||||
350 0 -2.8359723 0 -2.8216608 4.7146597 474.53041
|
||||
360 0 -2.8707479 0 -2.8555086 4.3640206 478.44751
|
||||
370 0 -2.8985146 0 -2.8852323 4.1488357 478.96541
|
||||
380 0 -2.9184545 0 -2.9063577 4.0038867 478.57916
|
||||
390 0 -2.9534047 0 -2.9418684 3.7306329 478.56997
|
||||
400 0 -2.9709434 0 -2.9603236 3.5759737 478.77255
|
||||
410 0 -2.9762139 0 -2.9659699 3.5268712 478.77255
|
||||
420 0 -2.9788671 0 -2.968956 3.4863442 479.18382
|
||||
430 0 -2.9796162 0 -2.9696571 3.4698729 479.18382
|
||||
440 0 -2.9801268 0 -2.970104 3.4556705 479.22342
|
||||
450 0 -2.9805813 0 -2.9704955 3.4335489 479.40478
|
||||
451 0 -2.980582 0 -2.9704962 3.4334591 479.40478
|
||||
Loop time of 0.143739 on 1 procs for 153 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
8.22100033773 -2.97049550901 -2.97049619082
|
||||
Force two-norm initial, final = 3725.57 0.535854
|
||||
Force max component initial, final = 1501.58 0.219552
|
||||
Final line search alpha, max atom move = 0.00121662 0.000267111
|
||||
Iterations, force evaluations = 153 573
|
||||
|
||||
Pair time (%) = 0.1072 (74.5799)
|
||||
Neigh time (%) = 0.00532103 (3.70187)
|
||||
Comm time (%) = 0.00130177 (0.905645)
|
||||
Outpt time (%) = 0.012485 (8.6859)
|
||||
Other time (%) = 0.0174308 (12.1267)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 113 ave 113 max 113 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3785 ave 3785 max 3785 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3785
|
||||
Ave neighs/atom = 9.0119
|
||||
Neighbor list builds = 33
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36773 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
451 0 -2.980582 0 -2.3833646 3.4350302 479.18551
|
||||
460 0 -2.8726162 0 -2.8272473 4.5455716 479.15328
|
||||
470 0 -2.880565 0 -2.8535248 4.5703756 478.74101
|
||||
480 0 -2.8820115 0 -2.8592698 4.5733959 478.74101
|
||||
490 0 -2.8806998 0 -2.8620029 4.5816002 479.87472
|
||||
491 0 -2.8807073 0 -2.8620055 4.5815308 479.87472
|
||||
Loop time of 0.0422289 on 1 procs for 40 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.3833646405 -2.86200293449 -2.86200547976
|
||||
Force two-norm initial, final = 522.804 3.78998
|
||||
Force max component initial, final = 231.873 0.638251
|
||||
Final line search alpha, max atom move = 7.15826e-05 4.56877e-05
|
||||
Iterations, force evaluations = 40 170
|
||||
|
||||
Pair time (%) = 0.0322249 (76.31)
|
||||
Neigh time (%) = 0.000953674 (2.25834)
|
||||
Comm time (%) = 0.000345945 (0.819214)
|
||||
Outpt time (%) = 0.00312161 (7.39212)
|
||||
Other time (%) = 0.00558281 (13.2203)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 113 ave 113 max 113 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 4067 ave 4067 max 4067 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 4067
|
||||
Ave neighs/atom = 9.68333
|
||||
Neighbor list builds = 6
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36773 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
491 0 -2.8807073 0 -2.1679819 4.585633 479.44543
|
||||
500 0 -2.7532686 0 -2.6702214 5.8020159 479.5121
|
||||
510 0 -2.7503354 0 -2.7138407 5.932494 479.61846
|
||||
520 0 -2.7762288 0 -2.7491112 5.7938294 480.0732
|
||||
530 0 -2.7912456 0 -2.7629051 5.6519868 481.65929
|
||||
540 0 -2.7986214 0 -2.7689174 5.5487195 483.15954
|
||||
550 0 -2.8050648 0 -2.7765976 5.4825686 482.84908
|
||||
560 0 -2.8105668 0 -2.7811537 5.4261717 483.24902
|
||||
570 0 -2.8130782 0 -2.7833598 5.3724934 484.13871
|
||||
580 0 -2.8171444 0 -2.7862871 5.2950558 484.30407
|
||||
590 0 -2.8259537 0 -2.793999 5.1030432 486.0986
|
||||
600 0 -2.8285456 0 -2.7965844 5.0684096 485.81809
|
||||
610 0 -2.8323363 0 -2.8002701 4.9995343 486.51289
|
||||
620 0 -2.8337937 0 -2.8012385 4.9643771 486.51289
|
||||
628 0 -2.834416 0 -2.8018669 4.9220004 488.51178
|
||||
Loop time of 0.146192 on 1 procs for 137 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.16798187419 -2.80186509344 -2.8018668598
|
||||
Force two-norm initial, final = 566.719 1.92909
|
||||
Force max component initial, final = 248.893 0.49499
|
||||
Final line search alpha, max atom move = 0.000196603 9.73165e-05
|
||||
Iterations, force evaluations = 137 595
|
||||
|
||||
Pair time (%) = 0.113372 (77.5503)
|
||||
Neigh time (%) = 0.00388694 (2.65879)
|
||||
Comm time (%) = 0.00123096 (0.842012)
|
||||
Outpt time (%) = 0.0100591 (6.88075)
|
||||
Other time (%) = 0.0176427 (12.0682)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 113 ave 113 max 113 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 4102 ave 4102 max 4102 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 4102
|
||||
Ave neighs/atom = 9.76667
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,370 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# 2d indenter simulation with minimization instead of dynamics
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass * 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 5 all enforce2d
|
||||
|
||||
# minimize with indenter
|
||||
|
||||
thermo 10
|
||||
|
||||
dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36247 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
||||
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
|
||||
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
|
||||
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
|
||||
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
|
||||
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
|
||||
60 0 -3.1906458 0 -3.1906458 -0.78391528 435.53833
|
||||
70 0 -3.190782 0 -3.190782 -0.75177926 435.53833
|
||||
74 0 -3.1908431 0 -3.1908431 -0.73891675 435.53833
|
||||
Loop time of 0.246888 on 4 procs for 74 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-3.17275755126 -3.19084058192 -3.19084306553
|
||||
Force two-norm initial, final = 6.74302 0.560405
|
||||
Force max component initial, final = 1.46877 0.0658777
|
||||
Final line search alpha, max atom move = 0.00643452 0.000423891
|
||||
Iterations, force evaluations = 74 411
|
||||
|
||||
Pair time (%) = 0.0227443 (9.21238)
|
||||
Neigh time (%) = 0.000197589 (0.0800319)
|
||||
Comm time (%) = 0.126274 (51.1464)
|
||||
Outpt time (%) = 0.0109727 (4.44439)
|
||||
Other time (%) = 0.0866994 (35.1168)
|
||||
|
||||
Nlocal: 105 ave 110 max 99 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 84 ave 90 max 79 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 895 ave 909 max 887 min
|
||||
Histogram: 1 1 1 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 3580
|
||||
Ave neighs/atom = 8.52381
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36247 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
74 0 -3.1908431 0 -2.0624137 -0.73821469 435.95253
|
||||
80 0 -3.1521235 0 -3.1418193 -0.261082 435.95257
|
||||
90 0 -3.1725009 0 -3.1715057 -0.36505507 436.10564
|
||||
100 0 -3.1770919 0 -3.1759284 -0.36787365 436.0732
|
||||
110 0 -3.1795983 0 -3.1785044 -0.32332681 435.97859
|
||||
120 0 -3.180804 0 -3.180035 -0.20922183 435.10072
|
||||
130 0 -3.1809911 0 -3.1802835 -0.19956075 434.94438
|
||||
140 0 -3.1812658 0 -3.1804986 -0.15369335 433.43512
|
||||
146 0 -3.1812455 0 -3.1805445 -0.14839824 435.00934
|
||||
Loop time of 0.244992 on 4 procs for 72 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.06241374157 -3.18054133059 -3.18054446743
|
||||
Force two-norm initial, final = 1731.02 0.676007
|
||||
Force max component initial, final = 1265.65 0.173903
|
||||
Final line search alpha, max atom move = 0.00387145 0.000673254
|
||||
Iterations, force evaluations = 72 345
|
||||
|
||||
Pair time (%) = 0.0189722 (7.744)
|
||||
Neigh time (%) = 0.000907362 (0.370364)
|
||||
Comm time (%) = 0.109216 (44.5793)
|
||||
Outpt time (%) = 0.0110395 (4.50607)
|
||||
Other time (%) = 0.104857 (42.8003)
|
||||
|
||||
Nlocal: 105 ave 112 max 100 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 90 ave 91 max 87 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
Neighs: 898.5 ave 1008 max 803 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 3594
|
||||
Ave neighs/atom = 8.55714
|
||||
Neighbor list builds = 19
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36255 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
146 0 -3.1812455 0 -0.19421025 -0.14865569 434.25598
|
||||
150 0 -3.014014 0 -2.150849 1.2739028 434.25631
|
||||
160 0 -3.0201036 0 -2.9704071 1.6341186 434.25887
|
||||
170 0 -3.0776968 0 -3.0613388 1.3034529 434.25929
|
||||
180 0 -3.0967588 0 -3.0866334 1.1860423 434.48981
|
||||
190 0 -3.1005652 0 -3.0919539 1.173751 435.09317
|
||||
196 0 -3.1017505 0 -3.0934822 1.1684119 435.09317
|
||||
Loop time of 0.126112 on 4 procs for 50 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.194210248978 -3.09347927442 -3.09348223433
|
||||
Force two-norm initial, final = 1761.49 4.17181
|
||||
Force max component initial, final = 925.173 0.656203
|
||||
Final line search alpha, max atom move = 6.95708e-05 4.56525e-05
|
||||
Iterations, force evaluations = 50 167
|
||||
|
||||
Pair time (%) = 0.00918353 (7.28204)
|
||||
Neigh time (%) = 0.00046593 (0.369457)
|
||||
Comm time (%) = 0.0530897 (42.0973)
|
||||
Outpt time (%) = 0.00773758 (6.13548)
|
||||
Other time (%) = 0.0556353 (44.1158)
|
||||
|
||||
Nlocal: 105 ave 112 max 100 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 94.5 ave 97 max 93 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
Neighs: 917 ave 1007 max 843 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 3668
|
||||
Ave neighs/atom = 8.73333
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36255 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
196 0 -3.1017505 0 2.1127939 1.1699413 434.52439
|
||||
200 0 -2.7394854 0 -1.0892906 4.0030636 434.52138
|
||||
210 0 -2.7544814 0 -2.577826 4.4052563 436.40456
|
||||
220 0 -2.8579353 0 -2.8074636 3.7804661 439.78822
|
||||
230 0 -2.9022246 0 -2.8784961 3.4821675 443.55437
|
||||
240 0 -2.9305421 0 -2.9126522 3.2316165 445.02349
|
||||
250 0 -2.9448077 0 -2.9342638 3.1036978 445.38017
|
||||
260 0 -2.9566418 0 -2.9487878 2.9448267 447.26452
|
||||
270 0 -2.9806907 0 -2.9726111 2.6661854 451.51922
|
||||
280 0 -3.013399 0 -3.0078799 2.3765866 454.51723
|
||||
288 0 -3.0156794 0 -3.0100369 2.3566078 454.38651
|
||||
Loop time of 0.219116 on 4 procs for 92 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
2.11279386005 -3.01003409316 -3.01003689972
|
||||
Force two-norm initial, final = 2354.19 10.6992
|
||||
Force max component initial, final = 1030.75 2.3669
|
||||
Final line search alpha, max atom move = 1.01822e-05 2.41002e-05
|
||||
Iterations, force evaluations = 92 281
|
||||
|
||||
Pair time (%) = 0.0156299 (7.13319)
|
||||
Neigh time (%) = 0.00118351 (0.54013)
|
||||
Comm time (%) = 0.0921606 (42.0602)
|
||||
Outpt time (%) = 0.0140008 (6.38967)
|
||||
Other time (%) = 0.0961409 (43.8768)
|
||||
|
||||
Nlocal: 105 ave 112 max 100 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 96.5 ave 103 max 92 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 944.25 ave 1053 max 860 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 3777
|
||||
Ave neighs/atom = 8.99286
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36262 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
288 0 -3.0156794 0 7.1171473 2.3555051 454.59923
|
||||
290 0 -2.8452078 0 3.5864588 3.6844427 454.59834
|
||||
300 0 -2.4748788 0 -2.0951207 7.1542954 454.57168
|
||||
310 0 -2.6443354 0 -2.5599454 6.2217659 455.28113
|
||||
320 0 -2.7292243 0 -2.6964225 5.5592489 460.55651
|
||||
330 0 -2.843175 0 -2.8202032 4.6458399 462.77621
|
||||
340 0 -2.8828279 0 -2.8618415 4.2253457 464.38774
|
||||
350 0 -2.9314767 0 -2.9140209 3.6430932 466.80255
|
||||
360 0 -2.951292 0 -2.9358399 3.4523563 466.97017
|
||||
370 0 -2.9671005 0 -2.9510401 3.3004621 468.29617
|
||||
380 0 -2.973776 0 -2.957996 3.2306532 468.82687
|
||||
390 0 -2.9835714 0 -2.9670369 3.1607664 468.75897
|
||||
400 0 -2.9932702 0 -2.977073 3.0666646 469.88321
|
||||
410 0 -2.9973126 0 -2.9803761 3.0069895 470.27542
|
||||
420 0 -2.9984004 0 -2.9811103 2.9747758 471.11611
|
||||
422 0 -2.9983819 0 -2.981117 2.9749319 471.11611
|
||||
Loop time of 0.350343 on 4 procs for 134 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
7.11714730709 -2.98111566911 -2.98111697463
|
||||
Force two-norm initial, final = 3561.96 4.0693
|
||||
Force max component initial, final = 1428.53 0.756423
|
||||
Final line search alpha, max atom move = 3.21187e-05 2.42953e-05
|
||||
Iterations, force evaluations = 134 463
|
||||
|
||||
Pair time (%) = 0.026032 (7.43045)
|
||||
Neigh time (%) = 0.00179356 (0.511946)
|
||||
Comm time (%) = 0.148482 (42.3818)
|
||||
Outpt time (%) = 0.0216332 (6.17487)
|
||||
Other time (%) = 0.152402 (43.5009)
|
||||
|
||||
Nlocal: 105 ave 121 max 90 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 95.5 ave 104 max 88 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 967.75 ave 1191 max 736 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3871
|
||||
Ave neighs/atom = 9.21667
|
||||
Neighbor list builds = 34
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36296 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
422 0 -2.9983819 0 -2.4247091 2.976748 470.82869
|
||||
430 0 -2.8725327 0 -2.7997215 4.093326 470.87233
|
||||
440 0 -2.8860983 0 -2.8443512 4.05638 471.21959
|
||||
450 0 -2.8837069 0 -2.8563965 4.0883499 472.2015
|
||||
460 0 -2.8870396 0 -2.8614394 4.0398397 472.60855
|
||||
470 0 -2.8915759 0 -2.8693237 3.944498 474.43122
|
||||
480 0 -2.8940851 0 -2.8749099 3.8294703 476.5633
|
||||
490 0 -2.8958201 0 -2.8779389 3.7886654 476.98929
|
||||
500 0 -2.8985129 0 -2.882209 3.718154 476.98929
|
||||
510 0 -2.9021532 0 -2.8876383 3.6192332 478.74191
|
||||
520 0 -2.9053108 0 -2.8905916 3.5389784 481.11522
|
||||
530 0 -2.9159143 0 -2.8998435 3.2913534 484.3153
|
||||
540 0 -2.9333582 0 -2.9170394 3.1513222 484.85518
|
||||
550 0 -2.98876 0 -2.9767979 2.671911 490.94952
|
||||
560 0 -3.0072462 0 -2.9963022 2.5412341 493.20873
|
||||
570 0 -3.0160445 0 -3.0048815 2.4187632 494.7112
|
||||
580 0 -3.0190419 0 -3.00767 2.3711144 494.37115
|
||||
590 0 -3.0231749 0 -3.0121455 2.2881615 495.84889
|
||||
600 0 -3.0334658 0 -3.0232212 2.1610123 496.09973
|
||||
610 0 -3.0358972 0 -3.0252764 2.1419621 495.71362
|
||||
618 0 -3.0361541 0 -3.0256331 2.1374199 496.04168
|
||||
Loop time of 0.613937 on 4 procs for 196 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.42470908258 -3.02563262554 -3.02563311224
|
||||
Force two-norm initial, final = 508.719 2.98428
|
||||
Force max component initial, final = 211.612 0.537959
|
||||
Final line search alpha, max atom move = 2.26792e-05 1.22005e-05
|
||||
Iterations, force evaluations = 196 858
|
||||
|
||||
Pair time (%) = 0.0481284 (7.83931)
|
||||
Neigh time (%) = 0.00212854 (0.346704)
|
||||
Comm time (%) = 0.271916 (44.2906)
|
||||
Outpt time (%) = 0.0292426 (4.76313)
|
||||
Other time (%) = 0.262521 (42.7602)
|
||||
|
||||
Nlocal: 105 ave 124 max 88 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 98 ave 107 max 90 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 942.25 ave 1161 max 713 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3769
|
||||
Ave neighs/atom = 8.97381
|
||||
Neighbor list builds = 40
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36306 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
618 0 -3.0361541 0 -2.4579655 2.138849 495.71024
|
||||
620 0 -2.9288993 0 -2.7516494 2.9847946 495.71314
|
||||
630 0 -2.9388109 0 -2.8894904 3.1001401 495.97031
|
||||
640 0 -2.9361404 0 -2.9095486 3.1723056 496.20922
|
||||
650 0 -2.9407328 0 -2.9154647 3.1523225 496.11805
|
||||
660 0 -2.9420684 0 -2.9207628 3.1714113 495.89076
|
||||
670 0 -2.9441863 0 -2.9221769 3.1712165 495.45823
|
||||
680 0 -2.9436435 0 -2.9227436 3.1961543 494.63144
|
||||
682 0 -2.9436428 0 -2.9227484 3.1915839 495.34378
|
||||
Loop time of 0.22681 on 4 procs for 64 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.45796553801 -2.92274687021 -2.92274841293
|
||||
Force two-norm initial, final = 515.393 3.46718
|
||||
Force max component initial, final = 248.949 0.912949
|
||||
Final line search alpha, max atom move = 4.9235e-05 4.4949e-05
|
||||
Iterations, force evaluations = 64 317
|
||||
|
||||
Pair time (%) = 0.0175934 (7.7569)
|
||||
Neigh time (%) = 0.00111032 (0.489537)
|
||||
Comm time (%) = 0.101238 (44.6355)
|
||||
Outpt time (%) = 0.0110177 (4.85768)
|
||||
Other time (%) = 0.0958505 (42.2604)
|
||||
|
||||
Nlocal: 105 ave 123 max 86 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 98.25 ave 109 max 87 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 968 ave 1232 max 719 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3872
|
||||
Ave neighs/atom = 9.21905
|
||||
Neighbor list builds = 21
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,369 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d indenter simulation with minimization instead of dynamics
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass * 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 5 all enforce2d
|
||||
|
||||
# minimize with indenter
|
||||
|
||||
thermo 10
|
||||
|
||||
dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
||||
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
|
||||
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
|
||||
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
|
||||
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
|
||||
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
|
||||
60 0 -3.1906458 0 -3.1906458 -0.78391532 435.53833
|
||||
70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
|
||||
74 0 -3.1908431 0 -3.1908431 -0.7389172 435.53833
|
||||
Loop time of 0.089426 on 1 procs for 74 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-3.17275755126 -3.19084058014 -3.19084306149
|
||||
Force two-norm initial, final = 6.74302 0.560739
|
||||
Force max component initial, final = 1.46877 0.0659162
|
||||
Final line search alpha, max atom move = 0.00643437 0.000424129
|
||||
Iterations, force evaluations = 74 411
|
||||
|
||||
Pair time (%) = 0.074801 (83.6456)
|
||||
Neigh time (%) = 0.000599623 (0.670524)
|
||||
Comm time (%) = 0.000761271 (0.851285)
|
||||
Outpt time (%) = 0.00557613 (6.23547)
|
||||
Other time (%) = 0.00768805 (8.5971)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 95 ave 95 max 95 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3580 ave 3580 max 3580 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3580
|
||||
Ave neighs/atom = 8.52381
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
74 0 -3.1908431 0 -2.0624125 -0.73821514 435.95254
|
||||
80 0 -3.1521235 0 -3.1418193 -0.26108246 435.95258
|
||||
90 0 -3.1725011 0 -3.1715059 -0.36505592 436.10565
|
||||
100 0 -3.1770957 0 -3.1759313 -0.36790205 436.07344
|
||||
110 0 -3.1790078 0 -3.177998 -0.33507478 436.17872
|
||||
120 0 -3.1806189 0 -3.1797788 -0.25814928 436.17872
|
||||
130 0 -3.1807519 0 -3.1799742 -0.24358133 434.54581
|
||||
140 0 -3.18119 0 -3.1805338 -0.12889908 432.85282
|
||||
143 0 -3.1812477 0 -3.1805537 -0.1274024 435.36966
|
||||
Loop time of 0.0776429 on 1 procs for 69 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.06241249301 -3.18055125011 -3.1805537171
|
||||
Force two-norm initial, final = 1731.02 0.50754
|
||||
Force max component initial, final = 1265.65 0.134224
|
||||
Final line search alpha, max atom move = 0.00356061 0.000477918
|
||||
Iterations, force evaluations = 69 321
|
||||
|
||||
Pair time (%) = 0.0586853 (75.5836)
|
||||
Neigh time (%) = 0.00300622 (3.87185)
|
||||
Comm time (%) = 0.00072217 (0.930117)
|
||||
Outpt time (%) = 0.00551438 (7.10224)
|
||||
Other time (%) = 0.00971484 (12.5122)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 97 ave 97 max 97 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3592 ave 3592 max 3592 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3592
|
||||
Ave neighs/atom = 8.55238
|
||||
Neighbor list builds = 20
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
143 0 -3.1812477 0 -0.20603921 -0.12780422 434.00086
|
||||
150 0 -2.9166198 0 -2.6416545 2.1362286 434.00451
|
||||
160 0 -3.0353563 0 -3.008042 1.5943256 434.02366
|
||||
170 0 -3.083974 0 -3.0715304 1.2922524 434.28347
|
||||
180 0 -3.0944428 0 -3.0845539 1.2202659 434.39044
|
||||
190 0 -3.1006452 0 -3.0921604 1.1820215 434.47518
|
||||
200 0 -3.1015749 0 -3.0933672 1.1854353 434.07616
|
||||
202 0 -3.1015946 0 -3.0933731 1.1852641 434.07616
|
||||
Loop time of 0.0565 on 1 procs for 59 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.206039208467 -3.09337112336 -3.09337312876
|
||||
Force two-norm initial, final = 1758.06 4.63149
|
||||
Force max component initial, final = 925.071 1.21437
|
||||
Final line search alpha, max atom move = 3.81154e-05 4.62863e-05
|
||||
Iterations, force evaluations = 59 222
|
||||
|
||||
Pair time (%) = 0.0407476 (72.1198)
|
||||
Neigh time (%) = 0.0030787 (5.44903)
|
||||
Comm time (%) = 0.000559568 (0.990387)
|
||||
Outpt time (%) = 0.00482178 (8.53413)
|
||||
Other time (%) = 0.00729227 (12.9067)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 107 ave 107 max 107 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3684 ave 3684 max 3684 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3684
|
||||
Ave neighs/atom = 8.77143
|
||||
Neighbor list builds = 20
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
202 0 -3.1015946 0 2.0766672 1.1844063 434.39055
|
||||
210 0 -2.520913 0 -2.0690757 5.8013421 434.38134
|
||||
220 0 -2.8039381 0 -2.7187821 4.1286417 439.67791
|
||||
230 0 -2.8820548 0 -2.8528964 3.6796868 441.33006
|
||||
240 0 -2.9261338 0 -2.9080962 3.2755112 445.24451
|
||||
250 0 -2.9383137 0 -2.9266043 3.189536 444.61438
|
||||
260 0 -2.9517388 0 -2.9424768 3.016748 445.58557
|
||||
270 0 -2.9697366 0 -2.9619145 2.8041755 451.59439
|
||||
280 0 -2.9968256 0 -2.9897502 2.4954221 454.90645
|
||||
290 0 -3.013823 0 -3.0081202 2.4050739 454.15218
|
||||
300 0 -3.0214909 0 -3.015636 2.2897823 455.93968
|
||||
310 0 -3.0265359 0 -3.0204169 2.2635274 455.4861
|
||||
320 0 -3.027514 0 -3.0214271 2.236737 455.17707
|
||||
330 0 -3.0291397 0 -3.0228192 2.171714 456.01607
|
||||
338 0 -3.0296169 0 -3.0231811 2.1574108 456.53101
|
||||
Loop time of 0.120724 on 1 procs for 136 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
2.0766672396 -3.0231792545 -3.02318109385
|
||||
Force two-norm initial, final = 2344.54 2.48756
|
||||
Force max component initial, final = 1037.14 0.398868
|
||||
Final line search alpha, max atom move = 0.000118496 4.72641e-05
|
||||
Iterations, force evaluations = 136 481
|
||||
|
||||
Pair time (%) = 0.0887501 (73.5149)
|
||||
Neigh time (%) = 0.00563741 (4.66967)
|
||||
Comm time (%) = 0.00114322 (0.946968)
|
||||
Outpt time (%) = 0.0102112 (8.45833)
|
||||
Other time (%) = 0.014982 (12.4101)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 111 ave 111 max 111 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3777 ave 3777 max 3777 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3777
|
||||
Ave neighs/atom = 8.99286
|
||||
Neighbor list builds = 36
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
338 0 -3.0296169 0 6.961911 2.1609896 455.77497
|
||||
340 0 -2.8586172 0 3.4274844 3.4930046 455.77548
|
||||
350 0 -2.304443 0 -2.0147753 8.1347595 455.82935
|
||||
360 0 -2.6395219 0 -2.5815108 6.1050134 457.95769
|
||||
370 0 -2.7821529 0 -2.7562487 4.9838644 463.79818
|
||||
380 0 -2.8608313 0 -2.8356522 4.3574266 464.8841
|
||||
390 0 -2.8864591 0 -2.8638843 4.0677888 464.84671
|
||||
400 0 -2.9390045 0 -2.9225692 3.4493421 469.61713
|
||||
410 0 -2.9595506 0 -2.9439395 3.295113 468.52735
|
||||
420 0 -2.9680709 0 -2.9519988 3.2145507 469.64
|
||||
430 0 -2.9725693 0 -2.9563543 3.1767655 469.60893
|
||||
440 0 -2.9843733 0 -2.9680525 3.0830944 470.37202
|
||||
450 0 -2.9946883 0 -2.9781239 2.9958694 470.99594
|
||||
460 0 -2.9970525 0 -2.9805938 2.9608762 472.16068
|
||||
470 0 -2.9983522 0 -2.9814143 2.9400748 471.95229
|
||||
472 0 -2.9983603 0 -2.9814207 2.9398944 471.95229
|
||||
Loop time of 0.121973 on 1 procs for 134 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
6.96191096541 -2.98142046882 -2.98142066081
|
||||
Force two-norm initial, final = 3554.26 1.67097
|
||||
Force max component initial, final = 1417.97 0.211357
|
||||
Final line search alpha, max atom move = 2.88431e-05 6.09618e-06
|
||||
Iterations, force evaluations = 134 481
|
||||
|
||||
Pair time (%) = 0.0894356 (73.3241)
|
||||
Neigh time (%) = 0.00557256 (4.56868)
|
||||
Comm time (%) = 0.00115991 (0.950953)
|
||||
Outpt time (%) = 0.0109332 (8.96359)
|
||||
Other time (%) = 0.0148718 (12.1927)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 115 ave 115 max 115 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3838 ave 3838 max 3838 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3838
|
||||
Ave neighs/atom = 9.1381
|
||||
Neighbor list builds = 35
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
472 0 -2.9983603 0 -2.4280353 2.9444196 471.22697
|
||||
480 0 -2.8863925 0 -2.7990921 3.9536272 471.26019
|
||||
490 0 -2.8863751 0 -2.8438685 4.0283513 471.37872
|
||||
500 0 -2.8874137 0 -2.8553934 4.0257436 472.13493
|
||||
510 0 -2.8891518 0 -2.8680243 3.9855761 473.29808
|
||||
520 0 -2.892536 0 -2.8708711 3.903257 476.05078
|
||||
530 0 -2.895889 0 -2.875555 3.8192823 476.37839
|
||||
539 0 -2.8963524 0 -2.8766806 3.8020824 476.98607
|
||||
Loop time of 0.075753 on 1 procs for 67 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.42803525652 -2.87667971779 -2.87668061174
|
||||
Force two-norm initial, final = 505.843 4.76344
|
||||
Force max component initial, final = 209.948 1.46556
|
||||
Final line search alpha, max atom move = 1.63098e-05 2.39029e-05
|
||||
Iterations, force evaluations = 67 313
|
||||
|
||||
Pair time (%) = 0.0584297 (77.1319)
|
||||
Neigh time (%) = 0.00240541 (3.17533)
|
||||
Comm time (%) = 0.000724316 (0.956155)
|
||||
Outpt time (%) = 0.00472283 (6.23452)
|
||||
Other time (%) = 0.0094707 (12.5021)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 117 ave 117 max 117 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 4020 ave 4020 max 4020 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 4020
|
||||
Ave neighs/atom = 9.57143
|
||||
Neighbor list builds = 15
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36773 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
539 0 -2.8963524 0 -2.1448516 3.8101192 475.97994
|
||||
540 0 -2.8284353 0 -2.3728207 4.3388795 475.97994
|
||||
550 0 -2.7618007 0 -2.7173482 5.1686742 476.1911
|
||||
560 0 -2.7775101 0 -2.7536284 5.1254483 476.0715
|
||||
570 0 -2.8018137 0 -2.7801844 4.875653 479.07433
|
||||
580 0 -2.8348619 0 -2.8106477 4.6622148 479.08037
|
||||
590 0 -2.8478953 0 -2.8242027 4.5831784 478.89146
|
||||
600 0 -2.8561474 0 -2.8313225 4.4709421 479.12303
|
||||
610 0 -2.8607838 0 -2.8355791 4.3763977 480.83847
|
||||
620 0 -2.8644617 0 -2.838614 4.3067029 481.24727
|
||||
630 0 -2.8661483 0 -2.8401307 4.2724321 481.24727
|
||||
640 0 -2.8729811 0 -2.845837 4.1671583 481.57706
|
||||
650 0 -2.8819751 0 -2.8539942 4.0710845 481.94034
|
||||
660 0 -2.8847714 0 -2.8566531 4.0337696 482.16244
|
||||
670 0 -2.8862614 0 -2.8578008 4.0074194 482.16244
|
||||
676 0 -2.8863082 0 -2.8579227 4.0016092 482.42577
|
||||
Loop time of 0.133903 on 1 procs for 137 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.14485156833 -2.8579216319 -2.85792271133
|
||||
Force two-norm initial, final = 575.194 2.83836
|
||||
Force max component initial, final = 246.366 0.900012
|
||||
Final line search alpha, max atom move = 5.35906e-05 4.82321e-05
|
||||
Iterations, force evaluations = 137 541
|
||||
|
||||
Pair time (%) = 0.101857 (76.0677)
|
||||
Neigh time (%) = 0.00354767 (2.64944)
|
||||
Comm time (%) = 0.00121427 (0.906826)
|
||||
Outpt time (%) = 0.0110219 (8.23123)
|
||||
Other time (%) = 0.0162623 (12.1449)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 117 ave 117 max 117 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 4067 ave 4067 max 4067 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 4067
|
||||
Ave neighs/atom = 9.68333
|
||||
Neighbor list builds = 22
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,370 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d indenter simulation with minimization instead of dynamics
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass * 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 5 all enforce2d
|
||||
|
||||
# minimize with indenter
|
||||
|
||||
thermo 10
|
||||
|
||||
dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36247 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
||||
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
|
||||
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
|
||||
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
|
||||
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
|
||||
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
|
||||
60 0 -3.1906458 0 -3.1906458 -0.78391529 435.53833
|
||||
70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
|
||||
74 0 -3.1908431 0 -3.1908431 -0.73891689 435.53833
|
||||
Loop time of 0.215456 on 4 procs for 74 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-3.17275755126 -3.19084058139 -3.19084306435
|
||||
Force two-norm initial, final = 6.74302 0.560503
|
||||
Force max component initial, final = 1.46877 0.0658891
|
||||
Final line search alpha, max atom move = 0.00643447 0.000423962
|
||||
Iterations, force evaluations = 74 411
|
||||
|
||||
Pair time (%) = 0.022081 (10.2485)
|
||||
Neigh time (%) = 0.000195861 (0.0909054)
|
||||
Comm time (%) = 0.107793 (50.0301)
|
||||
Outpt time (%) = 0.0101855 (4.72744)
|
||||
Other time (%) = 0.0752007 (34.9031)
|
||||
|
||||
Nlocal: 105 ave 111 max 99 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Nghost: 84 ave 90 max 78 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 895 ave 911 max 888 min
|
||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 3580
|
||||
Ave neighs/atom = 8.52381
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36251 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
74 0 -3.1908431 0 -2.0624134 -0.73821482 435.95253
|
||||
80 0 -3.1521235 0 -3.1418193 -0.26108213 435.95257
|
||||
90 0 -3.1725009 0 -3.1715057 -0.36505532 436.10564
|
||||
100 0 -3.177093 0 -3.1759292 -0.36788198 436.07327
|
||||
110 0 -3.1795715 0 -3.1784814 -0.32383634 435.95359
|
||||
120 0 -3.1802472 0 -3.1794125 -0.28110358 435.12253
|
||||
130 0 -3.1808946 0 -3.1801058 -0.22616311 434.75819
|
||||
140 0 -3.1811811 0 -3.1804555 -0.16882959 433.62172
|
||||
148 0 -3.1812301 0 -3.1805215 -0.16062302 434.1409
|
||||
Loop time of 0.224046 on 4 procs for 74 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.06241337528 -3.18051942016 -3.18052152763
|
||||
Force two-norm initial, final = 1731.02 0.458909
|
||||
Force max component initial, final = 1265.65 0.221751
|
||||
Final line search alpha, max atom move = 0.00250114 0.00055463
|
||||
Iterations, force evaluations = 74 356
|
||||
|
||||
Pair time (%) = 0.0191688 (8.55574)
|
||||
Neigh time (%) = 0.00120753 (0.538965)
|
||||
Comm time (%) = 0.100357 (44.7932)
|
||||
Outpt time (%) = 0.0105996 (4.731)
|
||||
Other time (%) = 0.0927126 (41.3811)
|
||||
|
||||
Nlocal: 105 ave 111 max 99 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Nghost: 87 ave 90 max 84 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Neighs: 896 ave 999 max 791 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3584
|
||||
Ave neighs/atom = 8.53333
|
||||
Neighbor list builds = 27
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36251 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
148 0 -3.1812301 0 -0.18956754 -0.1604829 434.51995
|
||||
150 0 -3.095721 0 -1.4570917 0.56252386 434.51977
|
||||
160 0 -3.0094505 0 -2.8879891 1.6056155 434.51159
|
||||
170 0 -3.0712576 0 -3.0461099 1.3150004 434.48634
|
||||
180 0 -3.0919922 0 -3.0805103 1.2089866 434.4778
|
||||
190 0 -3.1001557 0 -3.091098 1.1597663 434.92027
|
||||
192 0 -3.1001613 0 -3.0911135 1.1597453 434.92027
|
||||
Loop time of 0.0922478 on 4 procs for 44 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.189567544179 -3.09111043936 -3.09111351567
|
||||
Force two-norm initial, final = 1762.82 7.39274
|
||||
Force max component initial, final = 924.443 2.0665
|
||||
Final line search alpha, max atom move = 2.33508e-05 4.82545e-05
|
||||
Iterations, force evaluations = 44 130
|
||||
|
||||
Pair time (%) = 0.00678003 (7.3498)
|
||||
Neigh time (%) = 0.000626624 (0.679283)
|
||||
Comm time (%) = 0.0388998 (42.1689)
|
||||
Outpt time (%) = 0.00712276 (7.72133)
|
||||
Other time (%) = 0.0388185 (42.0807)
|
||||
|
||||
Nlocal: 105 ave 111 max 98 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Nghost: 93.5 ave 96 max 92 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 918 ave 999 max 823 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3672
|
||||
Ave neighs/atom = 8.74286
|
||||
Neighbor list builds = 14
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36251 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
192 0 -3.1001613 0 2.1397449 1.1596258 434.96505
|
||||
200 0 -2.5007873 0 -1.92419 5.8474143 434.96
|
||||
210 0 -2.7571181 0 -2.6183912 4.3908294 436.40494
|
||||
220 0 -2.8469394 0 -2.7899856 3.8274551 440.10986
|
||||
230 0 -2.9049319 0 -2.8826176 3.4460145 443.45437
|
||||
240 0 -2.9276486 0 -2.9111566 3.2520705 444.18526
|
||||
250 0 -2.9445729 0 -2.9354012 3.0848831 443.92809
|
||||
260 0 -2.9641063 0 -2.9564606 2.8101826 451.23574
|
||||
270 0 -2.9903407 0 -2.9832949 2.5127065 453.82669
|
||||
280 0 -3.0140859 0 -3.0083556 2.3384981 456.42508
|
||||
290 0 -3.0184171 0 -3.0127622 2.3081304 454.69284
|
||||
300 0 -3.0268999 0 -3.0208085 2.2262732 455.83178
|
||||
310 0 -3.0279478 0 -3.0218766 2.2095343 454.93707
|
||||
311 0 -3.0279511 0 -3.0218794 2.2095092 454.93707
|
||||
Loop time of 0.25761 on 4 procs for 119 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
2.13974493524 -3.02187658409 -3.02187944028
|
||||
Force two-norm initial, final = 2364.71 5.58912
|
||||
Force max component initial, final = 1047.79 1.30644
|
||||
Final line search alpha, max atom move = 3.71246e-05 4.8501e-05
|
||||
Iterations, force evaluations = 119 376
|
||||
|
||||
Pair time (%) = 0.0203169 (7.8867)
|
||||
Neigh time (%) = 0.00125414 (0.486838)
|
||||
Comm time (%) = 0.108068 (41.9502)
|
||||
Outpt time (%) = 0.0182751 (7.0941)
|
||||
Other time (%) = 0.109696 (42.5822)
|
||||
|
||||
Nlocal: 105 ave 110 max 98 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
Nghost: 96 ave 100 max 90 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Neighs: 941.25 ave 1025 max 839 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3765
|
||||
Ave neighs/atom = 8.96429
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36255 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
311 0 -3.0279511 0 6.9389112 2.2069729 455.45989
|
||||
320 0 -2.2777436 0 -1.4982915 8.0579872 455.4549
|
||||
330 0 -2.5894029 0 -2.4615958 6.423689 456.60369
|
||||
340 0 -2.721932 0 -2.6874426 5.4815336 460.86823
|
||||
350 0 -2.840306 0 -2.8167483 4.5352584 466.35175
|
||||
360 0 -2.8777332 0 -2.8546042 4.2030136 465.89752
|
||||
370 0 -2.9346094 0 -2.9190825 3.5036472 467.98916
|
||||
380 0 -2.9530714 0 -2.9366932 3.3587171 468.16677
|
||||
390 0 -2.9623386 0 -2.9455153 3.2827574 468.16677
|
||||
400 0 -2.9695202 0 -2.9530478 3.2196447 469.09638
|
||||
410 0 -2.9852569 0 -2.9686584 3.0770278 470.62895
|
||||
420 0 -2.9953623 0 -2.9793025 2.9909952 470.8922
|
||||
430 0 -2.9975757 0 -2.9809236 2.9604675 471.57978
|
||||
436 0 -2.9985868 0 -2.9813144 2.9474782 471.23734
|
||||
Loop time of 0.289543 on 4 procs for 125 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
6.93891120218 -2.98131311316 -2.981314398
|
||||
Force two-norm initial, final = 3550.67 6.45366
|
||||
Force max component initial, final = 1419.72 1.884
|
||||
Final line search alpha, max atom move = 1.2714e-05 2.39531e-05
|
||||
Iterations, force evaluations = 125 434
|
||||
|
||||
Pair time (%) = 0.0238197 (8.22666)
|
||||
Neigh time (%) = 0.00136173 (0.470303)
|
||||
Comm time (%) = 0.125435 (43.3219)
|
||||
Outpt time (%) = 0.0180767 (6.24318)
|
||||
Other time (%) = 0.120849 (41.738)
|
||||
|
||||
Nlocal: 105 ave 121 max 88 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 95.5 ave 104 max 86 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
Neighs: 966.5 ave 1191 max 735 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3866
|
||||
Ave neighs/atom = 9.20476
|
||||
Neighbor list builds = 28
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36293 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
436 0 -2.9985868 0 -2.4239206 2.9478011 471.18571
|
||||
440 0 -2.8166144 0 -2.7382486 4.3967122 471.19197
|
||||
450 0 -2.8764026 0 -2.8310192 4.0942123 471.21606
|
||||
460 0 -2.8805925 0 -2.8478712 4.0748546 472.00217
|
||||
470 0 -2.8864852 0 -2.8605778 4.0312192 472.67989
|
||||
480 0 -2.8898248 0 -2.8678631 3.9542855 475.03785
|
||||
490 0 -2.893791 0 -2.8710437 3.8965844 474.2549
|
||||
500 0 -2.8955486 0 -2.8767179 3.803347 477.13514
|
||||
510 0 -2.8970704 0 -2.8807102 3.7328017 478.68259
|
||||
520 0 -2.9005241 0 -2.884383 3.6654603 478.68259
|
||||
530 0 -2.9058489 0 -2.8923006 3.5085931 480.92479
|
||||
540 0 -2.910759 0 -2.8955936 3.3712074 484.42745
|
||||
550 0 -2.9164927 0 -2.9013938 3.3385686 482.53381
|
||||
560 0 -2.9516699 0 -2.9366584 2.9939337 486.68956
|
||||
570 0 -2.9994108 0 -2.9879038 2.5947902 492.89309
|
||||
580 0 -3.0095975 0 -2.9989197 2.5157328 493.76136
|
||||
590 0 -3.0194304 0 -3.0080499 2.3401785 495.56145
|
||||
600 0 -3.0211052 0 -3.0098256 2.3243561 495.56145
|
||||
610 0 -3.0325078 0 -3.0223848 2.1752451 495.48473
|
||||
620 0 -3.035681 0 -3.025198 2.1414912 495.33905
|
||||
630 0 -3.0370734 0 -3.0266573 2.104713 496.55651
|
||||
640 0 -3.0374264 0 -3.0271748 2.1054757 495.93844
|
||||
643 0 -3.0374266 0 -3.027195 2.1055236 495.93844
|
||||
Loop time of 0.57116 on 4 procs for 207 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.42392055478 -3.02719421293 -3.02719500834
|
||||
Force two-norm initial, final = 509.654 2.21767
|
||||
Force max component initial, final = 213.307 0.721585
|
||||
Final line search alpha, max atom move = 6.72413e-05 4.85203e-05
|
||||
Iterations, force evaluations = 207 910
|
||||
|
||||
Pair time (%) = 0.0498471 (8.72733)
|
||||
Neigh time (%) = 0.00203168 (0.355712)
|
||||
Comm time (%) = 0.254625 (44.5803)
|
||||
Outpt time (%) = 0.0316057 (5.53359)
|
||||
Other time (%) = 0.233051 (40.803)
|
||||
|
||||
Nlocal: 105 ave 123 max 88 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 99 ave 107 max 90 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Neighs: 934.75 ave 1156 max 712 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3739
|
||||
Ave neighs/atom = 8.90238
|
||||
Neighbor list builds = 42
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36309 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
643 0 -3.0374266 0 -2.460799 2.1045374 496.17084
|
||||
650 0 -2.9185333 0 -2.8659901 3.1963665 496.16373
|
||||
660 0 -2.9409566 0 -2.9037554 3.0951938 496.34856
|
||||
670 0 -2.941145 0 -2.9159259 3.1327325 496.53636
|
||||
680 0 -2.9427263 0 -2.9183455 3.1295139 496.33168
|
||||
681 0 -2.9427264 0 -2.9183458 3.1295136 496.33168
|
||||
Loop time of 0.109531 on 4 procs for 38 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.46079895643 -2.9183454976 -2.91834578686
|
||||
Force two-norm initial, final = 513.774 9.82806
|
||||
Force max component initial, final = 247.058 2.42683
|
||||
Final line search alpha, max atom move = 1.25538e-06 3.04659e-06
|
||||
Iterations, force evaluations = 38 173
|
||||
|
||||
Pair time (%) = 0.00946778 (8.64389)
|
||||
Neigh time (%) = 0.000327587 (0.29908)
|
||||
Comm time (%) = 0.0487782 (44.5335)
|
||||
Outpt time (%) = 0.00580919 (5.30367)
|
||||
Other time (%) = 0.0451487 (41.2199)
|
||||
|
||||
Nlocal: 105 ave 125 max 86 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 98.5 ave 107 max 88 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
Neighs: 966 ave 1210 max 717 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3864
|
||||
Ave neighs/atom = 9.2
|
||||
Neighbor list builds = 7
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# Test of MEAM potential for SiC system
|
||||
|
||||
units metal
|
||||
|
|
@ -24,7 +24,7 @@ timestep 0.001
|
|||
dump 1 all atom 10 dump.meam
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 4.62954 Mbytes
|
||||
Memory usage per processor = 4.86135 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -636.93784 0 -636.93784 -76401.859
|
||||
10 1777.5718 -666.27518 0 -637.0945 -150596.32
|
||||
|
|
@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
80 2111.2748 -671.75001 0 -637.09124 -100964.78
|
||||
90 2087.3167 -671.34241 0 -637.07694 -95316.087
|
||||
100 1990.2171 -669.74712 0 -637.07564 -97755.737
|
||||
Loop time of 0.127235 on 1 procs for 100 steps with 128 atoms
|
||||
Loop time of 0.130343 on 1 procs for 100 steps with 128 atoms
|
||||
|
||||
Pair time (%) = 0.12008 (94.3768)
|
||||
Neigh time (%) = 0.00324059 (2.54693)
|
||||
Comm time (%) = 0.000875473 (0.688076)
|
||||
Outpt time (%) = 0.00230289 (1.80995)
|
||||
Other time (%) = 0.00073576 (0.578269)
|
||||
Pair time (%) = 0.123379 (94.6574)
|
||||
Neigh time (%) = 0.0032115 (2.46388)
|
||||
Comm time (%) = 0.000798941 (0.612952)
|
||||
Outpt time (%) = 0.00224972 (1.726)
|
||||
Other time (%) = 0.000703573 (0.539785)
|
||||
|
||||
Nlocal: 128 ave 128 max 128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# Test of MEAM potential for SiC system
|
||||
|
||||
units metal
|
||||
|
|
@ -24,7 +24,7 @@ timestep 0.001
|
|||
dump 1 all atom 10 dump.meam
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 4.51984 Mbytes
|
||||
Memory usage per processor = 4.74952 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -636.93784 0 -636.93784 -76401.859
|
||||
10 1777.5718 -666.27518 0 -637.0945 -150596.32
|
||||
|
|
@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
80 2111.2748 -671.75001 0 -637.09124 -100964.78
|
||||
90 2087.3167 -671.34241 0 -637.07694 -95316.087
|
||||
100 1990.2171 -669.74712 0 -637.07564 -97755.737
|
||||
Loop time of 0.137805 on 4 procs for 100 steps with 128 atoms
|
||||
Loop time of 0.143039 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Pair time (%) = 0.0930883 (67.5506)
|
||||
Neigh time (%) = 0.000941992 (0.683567)
|
||||
Comm time (%) = 0.0337344 (24.4797)
|
||||
Outpt time (%) = 0.00876385 (6.35959)
|
||||
Other time (%) = 0.00127679 (0.926518)
|
||||
Pair time (%) = 0.099452 (69.528)
|
||||
Neigh time (%) = 0.000920415 (0.643472)
|
||||
Comm time (%) = 0.032838 (22.9574)
|
||||
Outpt time (%) = 0.00846124 (5.91534)
|
||||
Other time (%) = 0.00136715 (0.955791)
|
||||
|
||||
Nlocal: 32 ave 35 max 29 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -63,20 +63,20 @@ thermo_modify temp new3d
|
|||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 6.09291 Mbytes
|
||||
Memory usage per processor = 6.3218 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
|
||||
25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346
|
||||
50 300 -8149.7654 0 -8096.1353 10637.302 19676.681
|
||||
75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029
|
||||
100 300 -8173.6884 0 -8120.0584 5954.839 19878.848
|
||||
Loop time of 2.46315 on 1 procs for 100 steps with 1912 atoms
|
||||
Loop time of 2.52194 on 1 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 2.42913 (98.6188)
|
||||
Neigh time (%) = 0.0219939 (0.892917)
|
||||
Comm time (%) = 0.00260162 (0.105622)
|
||||
Outpt time (%) = 0.00023222 (0.00942776)
|
||||
Other time (%) = 0.00919366 (0.373248)
|
||||
Pair time (%) = 2.48756 (98.6368)
|
||||
Neigh time (%) = 0.0223494 (0.886197)
|
||||
Comm time (%) = 0.0025394 (0.100692)
|
||||
Outpt time (%) = 0.000202894 (0.00804517)
|
||||
Other time (%) = 0.00928807 (0.368291)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -107,7 +107,7 @@ thermo_modify temp new2d
|
|||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 6.34243 Mbytes
|
||||
Memory usage per processor = 6.57132 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554
|
||||
100 292.0799 -8177.7235 0 -8142.9266 2567.6871 19863.778
|
||||
|
|
@ -121,43 +121,43 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
900 303.87706 -8128.16 0 -8091.9576 4388.821 20631.103
|
||||
1000 300 -8113.4908 0 -8077.7503 6189.061 20747.117
|
||||
1100 306.13486 -8097.1731 0 -8060.7018 8908.048 20871.68
|
||||
1200 309.15672 -8081.8589 0 -8045.0276 10527.674 20988.916
|
||||
1300 304.48415 -8064.5597 0 -8028.2851 10066.833 21118.364
|
||||
1200 309.15673 -8081.8589 0 -8045.0276 10527.674 20988.916
|
||||
1300 304.48416 -8064.5597 0 -8028.2851 10066.832 21118.364
|
||||
1400 300 -8046.7607 0 -8011.0202 10976.597 21230.714
|
||||
1500 300 -8041.3546 0 -8005.6141 11944.044 21366.268
|
||||
1600 309.6032 -8035.2271 0 -7998.3426 11344.41 21522.036
|
||||
1700 300 -8029.1688 0 -7993.4283 11303.056 21627.406
|
||||
1800 300 -8034.2227 0 -7998.4823 9636.4113 21728.966
|
||||
1900 307.85809 -8037.1065 0 -8000.4299 6167.5234 21849.865
|
||||
2000 307.80945 -8029.9525 0 -7993.2817 3167.2857 22004.862
|
||||
2100 300 -8032.7568 0 -7997.0163 1297.8408 22098.991
|
||||
2200 300 -8042.2274 0 -8006.4869 1686.5561 22223.554
|
||||
2300 309.41797 -8041.3421 0 -8004.4797 3429.6069 22335.905
|
||||
2400 300 -8035.9622 0 -8000.2218 5397.5468 22461.689
|
||||
2500 300 -8037.3252 0 -8001.5848 7036.8769 22589.915
|
||||
2600 299.69899 -8035.7903 0 -8000.0857 9345.3265 22710.815
|
||||
2700 300 -8037.7061 0 -8001.9657 8732.1782 22834.156
|
||||
2800 300 -8039.9073 0 -8004.1669 8048.8501 22956.277
|
||||
2900 300 -8039.6401 0 -8003.8996 7057.3819 23069.849
|
||||
3000 300 -8038.195 0 -8002.4546 3400.007 23199.297
|
||||
Loop time of 77.7739 on 1 procs for 3000 steps with 1912 atoms
|
||||
1500 300 -8041.3545 0 -8005.6141 11944.043 21366.268
|
||||
1600 309.60362 -8035.2271 0 -7998.3426 11344.441 21522.036
|
||||
1700 300 -8029.1688 0 -7993.4283 11303.125 21627.406
|
||||
1800 300 -8034.2214 0 -7998.4809 9637.4925 21728.966
|
||||
1900 307.8766 -8037.1068 0 -8000.428 6165.8684 21849.865
|
||||
2000 307.93939 -8029.9415 0 -7993.2552 3171.4159 22004.863
|
||||
2100 300 -8032.6008 0 -7996.8604 1295.9263 22098.991
|
||||
2200 300 -8042.3739 0 -8006.6334 1615.3416 22223.554
|
||||
2300 309.98225 -8040.4009 0 -8003.4713 3571.2277 22340.79
|
||||
2400 295.53749 -8036.0363 0 -8000.8275 5496.7006 22470.237
|
||||
2500 300 -8038.9034 0 -8003.163 6990.6617 22588.694
|
||||
2600 300 -8039.3156 0 -8003.5751 8774.3909 22712.036
|
||||
2700 300 -8041.8829 0 -8006.1425 8212.4486 22830.493
|
||||
2800 300 -8041.7538 0 -8006.0133 7007.2322 22956.277
|
||||
2900 308.45087 -8041.8224 0 -8005.0752 6596.7027 23078.397
|
||||
3000 304.66557 -8039.5734 0 -8003.2772 3648.991 23201.739
|
||||
Loop time of 79.181 on 1 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 76.3842 (98.2131)
|
||||
Neigh time (%) = 0.941925 (1.21111)
|
||||
Comm time (%) = 0.0802224 (0.103148)
|
||||
Outpt time (%) = 0.0902367 (0.116024)
|
||||
Other time (%) = 0.277363 (0.356627)
|
||||
Pair time (%) = 77.7697 (98.2176)
|
||||
Neigh time (%) = 0.960732 (1.21334)
|
||||
Comm time (%) = 0.0813735 (0.102769)
|
||||
Outpt time (%) = 0.0907004 (0.114548)
|
||||
Other time (%) = 0.278505 (0.351732)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1657 ave 1657 max 1657 min
|
||||
Nghost: 1658 ave 1658 max 1658 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 23426 ave 23426 max 23426 min
|
||||
Neighs: 23414 ave 23414 max 23414 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 46852 ave 46852 max 46852 min
|
||||
FullNghs: 46828 ave 46828 max 46828 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 46852
|
||||
Ave neighs/atom = 24.5042
|
||||
Neighbor list builds = 221
|
||||
Total # of neighbors = 46828
|
||||
Ave neighs/atom = 24.4916
|
||||
Neighbor list builds = 225
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -63,20 +63,20 @@ thermo_modify temp new3d
|
|||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 5.32801 Mbytes
|
||||
Memory usage per processor = 5.55689 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
|
||||
25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346
|
||||
50 300 -8152.0635 0 -8098.4335 10060.658 19678.279
|
||||
75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8
|
||||
100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128
|
||||
Loop time of 0.745548 on 4 procs for 100 steps with 1912 atoms
|
||||
Loop time of 0.742456 on 4 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.695754 (93.3211)
|
||||
Neigh time (%) = 0.00569916 (0.764425)
|
||||
Comm time (%) = 0.0341871 (4.5855)
|
||||
Outpt time (%) = 0.00122154 (0.163844)
|
||||
Other time (%) = 0.00868666 (1.16514)
|
||||
Pair time (%) = 0.694711 (93.5693)
|
||||
Neigh time (%) = 0.00550801 (0.741862)
|
||||
Comm time (%) = 0.0325479 (4.38381)
|
||||
Outpt time (%) = 0.00115395 (0.155423)
|
||||
Other time (%) = 0.00853556 (1.14964)
|
||||
|
||||
Nlocal: 478 ave 486 max 469 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
|
|
@ -107,7 +107,7 @@ thermo_modify temp new2d
|
|||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 5.38726 Mbytes
|
||||
Memory usage per processor = 5.61614 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244
|
||||
100 301.02661 -8174.1628 0 -8138.3 441.39614 19947.951
|
||||
|
|
@ -124,40 +124,40 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
1200 300.37461 -8081.159 0 -8045.3739 9988.7374 20999.907
|
||||
1300 307.55251 -8065.2275 0 -8028.5873 10516.036 21126.912
|
||||
1400 303.2639 -8051.2915 0 -8015.1623 11668.072 21235.599
|
||||
1500 300 -8039.6298 0 -8003.8893 12498.158 21361.383
|
||||
1600 300 -8032.3339 0 -7996.5935 13558.655 21487.167
|
||||
1700 300 -8021.6093 0 -7985.8689 13720.955 21608.067
|
||||
1800 300 -8013.5338 0 -7977.7933 10671.999 21727.745
|
||||
1900 300 -8014.5802 0 -7978.8398 6968.6003 21849.865
|
||||
2000 300 -8026.6569 0 -7990.9165 3269.3318 21974.428
|
||||
2100 300 -8033.1 0 -7997.3596 1537.5367 22102.655
|
||||
2200 307.34939 -8028.6438 0 -7992.0278 3817.2972 22222.333
|
||||
2300 300 -8027.8628 0 -7992.1223 3499.1613 22348.117
|
||||
2400 300 -8035.3356 0 -7999.5951 2942.2954 22465.353
|
||||
2500 303.62876 -8038.272 0 -8002.0993 1597.5261 22581.367
|
||||
2600 300 -8036.5107 0 -8000.7702 2079.386 22714.478
|
||||
2700 303.53313 -8037.4306 0 -8001.2693 1401.19 22832.935
|
||||
2800 300 -8036.0227 0 -8000.2823 686.67133 22953.834
|
||||
2900 300 -8033.2512 0 -7997.5108 76.040969 23067.406
|
||||
3000 300 -8032.7731 0 -7997.0327 -170.54788 23202.96
|
||||
Loop time of 23.6418 on 4 procs for 3000 steps with 1912 atoms
|
||||
1500 300 -8039.6298 0 -8003.8893 12498.159 21361.383
|
||||
1600 300 -8032.3339 0 -7996.5935 13558.654 21487.167
|
||||
1700 300 -8021.6093 0 -7985.8689 13720.959 21608.067
|
||||
1800 300 -8013.5338 0 -7977.7933 10671.997 21727.745
|
||||
1900 300 -8014.5801 0 -7978.8397 6968.6165 21849.865
|
||||
2000 300 -8026.6564 0 -7990.916 3269.5142 21974.428
|
||||
2100 300 -8033.104 0 -7997.3635 1537.6968 22102.655
|
||||
2200 306.76458 -8028.5483 0 -7992.002 3816.212 22221.112
|
||||
2300 300 -8028.9662 0 -7993.2258 3429.3646 22348.117
|
||||
2400 300 -8035.5372 0 -7999.7968 2897.9007 22464.131
|
||||
2500 300 -8039.4612 0 -8003.7208 1164.0875 22581.367
|
||||
2600 303.83211 -8036.4648 0 -8000.2678 2956.6036 22710.815
|
||||
2700 300 -8037.9929 0 -8002.2524 3272.0339 22824.387
|
||||
2800 308.111 -8042.3302 0 -8005.6235 1981.3196 22951.392
|
||||
2900 300 -8039.5639 0 -8003.8235 2710.0878 23079.619
|
||||
3000 300 -8038.5652 0 -8002.8248 1297.2939 23190.748
|
||||
Loop time of 23.6114 on 4 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 21.9127 (92.6862)
|
||||
Neigh time (%) = 0.243126 (1.02837)
|
||||
Comm time (%) = 1.11243 (4.70534)
|
||||
Outpt time (%) = 0.118819 (0.50258)
|
||||
Other time (%) = 0.254729 (1.07745)
|
||||
Pair time (%) = 21.9171 (92.8241)
|
||||
Neigh time (%) = 0.243594 (1.03168)
|
||||
Comm time (%) = 1.08764 (4.60641)
|
||||
Outpt time (%) = 0.118178 (0.500513)
|
||||
Other time (%) = 0.244932 (1.03734)
|
||||
|
||||
Nlocal: 478 ave 516 max 442 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 787.25 ave 825 max 752 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 5769.5 ave 6126 max 5446 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
FullNghs: 11539 ave 12266 max 10876 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
Nlocal: 478 ave 510 max 445 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 786 ave 821 max 750 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 5752.25 ave 6082 max 5380 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
FullNghs: 11504.5 ave 12167 max 10785 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 46156
|
||||
Ave neighs/atom = 24.1402
|
||||
Neighbor list builds = 222
|
||||
Total # of neighbors = 46018
|
||||
Ave neighs/atom = 24.068
|
||||
Neighbor list builds = 224
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
|
||||
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
|
||||
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
|
||||
Loop time of 1.26535 on 1 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.26401 on 1 procs for 250 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 1.06667 (84.2988)
|
||||
Neigh time (%) = 0.115899 (9.15944)
|
||||
Comm time (%) = 0.0208733 (1.64961)
|
||||
Outpt time (%) = 0.030946 (2.44566)
|
||||
Other time (%) = 0.030956 (2.44645)
|
||||
Pair time (%) = 1.06693 (84.4081)
|
||||
Neigh time (%) = 0.114096 (9.02652)
|
||||
Comm time (%) = 0.0208271 (1.6477)
|
||||
Outpt time (%) = 0.031076 (2.45853)
|
||||
Other time (%) = 0.0310836 (2.45913)
|
||||
|
||||
Nlocal: 4000 ave 4000 max 4000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
|
||||
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
|
||||
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
|
||||
Loop time of 0.513801 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 0.502199 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.274517 (53.4287)
|
||||
Neigh time (%) = 0.0297618 (5.79247)
|
||||
Comm time (%) = 0.161471 (31.4267)
|
||||
Outpt time (%) = 0.0367872 (7.15982)
|
||||
Other time (%) = 0.011264 (2.19229)
|
||||
Pair time (%) = 0.274778 (54.715)
|
||||
Neigh time (%) = 0.0297986 (5.93363)
|
||||
Comm time (%) = 0.149698 (29.8085)
|
||||
Outpt time (%) = 0.0367647 (7.32074)
|
||||
Other time (%) = 0.0111596 (2.22215)
|
||||
|
||||
Nlocal: 1000 ave 1010 max 982 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
|
|
@ -0,0 +1,200 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# 2d micelle simulation
|
||||
|
||||
dimension 2
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
atom_style bond
|
||||
|
||||
# Soft potential push-off
|
||||
|
||||
read_data data.micelle
|
||||
1 = max bonds/atom
|
||||
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
|
||||
1 by 1 by 1 processor grid
|
||||
1200 atoms
|
||||
300 bonds
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
special_bonds fene
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
pair_style soft 1.12246
|
||||
pair_coeff * * 1.0 20.0 1.12246
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 50.0 0.75
|
||||
|
||||
velocity all create 0.45 2349852
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
|
||||
fix 3 all enforce2d
|
||||
|
||||
thermo 50
|
||||
run 1000
|
||||
Memory usage per processor = 1.84502 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
|
||||
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
|
||||
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
|
||||
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
|
||||
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
|
||||
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
|
||||
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
|
||||
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
|
||||
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
|
||||
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
|
||||
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
|
||||
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
|
||||
600 0.45 0.58193041 0.088386617 1.119942 5.131481
|
||||
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
|
||||
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
|
||||
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
|
||||
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
|
||||
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
|
||||
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
|
||||
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
|
||||
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
|
||||
Loop time of 0.301682 on 1 procs for 1000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 0.204479 (67.7796)
|
||||
Bond time (%) = 0.0209711 (6.95138)
|
||||
Neigh time (%) = 0.0269845 (8.94467)
|
||||
Comm time (%) = 0.00632119 (2.09532)
|
||||
Outpt time (%) = 0.000524998 (0.174024)
|
||||
Other time (%) = 0.0424013 (14.055)
|
||||
|
||||
Nlocal: 1200 ave 1200 max 1200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 195 ave 195 max 195 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3136 ave 3136 max 3136 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3136
|
||||
Ave neighs/atom = 2.61333
|
||||
Ave special neighs/atom = 0.5
|
||||
Neighbor list builds = 92
|
||||
Dangerous builds = 0
|
||||
|
||||
# Main run
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
# solvent/head - full-size and long-range
|
||||
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_coeff 2 2 1.0 1.0 2.5
|
||||
pair_coeff 1 2 1.0 1.0 2.5
|
||||
|
||||
# tail/tail - size-averaged and long-range
|
||||
|
||||
pair_coeff 3 3 1.0 0.75 2.5
|
||||
pair_coeff 4 4 1.0 0.50 2.5
|
||||
pair_coeff 3 4 1.0 0.67 2.5
|
||||
|
||||
# solvent/tail - full-size and repulsive
|
||||
|
||||
pair_coeff 1 3 1.0 1.0 1.12246
|
||||
pair_coeff 1 4 1.0 1.0 1.12246
|
||||
|
||||
# head/tail - size-averaged and repulsive
|
||||
|
||||
pair_coeff 2 3 1.0 0.88 1.12246
|
||||
pair_coeff 2 4 1.0 0.75 1.12246
|
||||
|
||||
thermo 1000
|
||||
dump 1 all atom 500 dump.micelle
|
||||
|
||||
reset_timestep 0
|
||||
run 60000
|
||||
Memory usage per processor = 1.8908 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
|
||||
1000 0.45 -1.9727758 0.058613797 -1.464537 1.998053
|
||||
2000 0.45803814 -1.9984977 0.062694933 -1.4781463 1.7315129
|
||||
3000 0.46624713 -2.0185799 0.069836038 -1.4828853 1.5020593
|
||||
4000 0.45012972 -2.006168 0.064393153 -1.4920202 1.4767926
|
||||
5000 0.46196365 -2.0567172 0.066699906 -1.5284386 1.1268339
|
||||
6000 0.45 -2.0591814 0.062020961 -1.5475355 1.0797679
|
||||
7000 0.44362593 -2.0466179 0.058896178 -1.5444655 1.0728681
|
||||
8000 0.45065313 -2.0609481 0.068418658 -1.5422519 1.0835299
|
||||
9000 0.44155242 -2.0776834 0.055785846 -1.5807131 0.82286177
|
||||
10000 0.44762153 -2.0483119 0.057340365 -1.543723 1.2259524
|
||||
11000 0.45322883 -2.0585108 0.065200832 -1.5404588 1.0938845
|
||||
12000 0.45282693 -2.0742526 0.053484344 -1.5683186 1.0548825
|
||||
13000 0.44811417 -2.0722698 0.061190636 -1.5633384 0.86371623
|
||||
14000 0.45267357 -2.0659936 0.054940783 -1.5587565 0.92761407
|
||||
15000 0.44896831 -2.0752058 0.059925668 -1.566686 0.94061924
|
||||
16000 0.45953334 -2.0931087 0.058009555 -1.5759487 0.84625127
|
||||
17000 0.44995662 -2.0847462 0.050452102 -1.5847124 0.96100631
|
||||
18000 0.45739331 -2.101492 0.06036243 -1.5841175 0.69446456
|
||||
19000 0.44887595 -2.0943034 0.066050122 -1.5797514 0.75540833
|
||||
20000 0.45905462 -2.1023075 0.060058982 -1.5835764 0.75179519
|
||||
21000 0.46883786 -2.1182355 0.062900721 -1.5868877 0.77282793
|
||||
22000 0.4560559 -2.1015963 0.063495616 -1.5824248 0.86600172
|
||||
23000 0.45640268 -2.1075867 0.064542155 -1.5870222 0.73370907
|
||||
24000 0.45 -2.1065318 0.049397443 -1.6075094 0.84626517
|
||||
25000 0.45 -2.0857194 0.055972902 -1.5801215 0.93969443
|
||||
26000 0.44850413 -2.0773257 0.058902506 -1.5702928 0.98237908
|
||||
27000 0.46856927 -2.0973064 0.058368017 -1.5707596 0.85603299
|
||||
28000 0.44525522 -2.0968671 0.063283899 -1.5886991 0.7993404
|
||||
29000 0.45638316 -2.1092907 0.055771964 -1.5975159 0.57433646
|
||||
30000 0.45 -2.1235249 0.060998134 -1.6129018 0.75530142
|
||||
31000 0.46829655 -2.1047672 0.067281586 -1.5695794 0.54296769
|
||||
32000 0.46343623 -2.0914714 0.062905716 -1.5655156 0.90434487
|
||||
33000 0.45209082 -2.1114574 0.06074019 -1.5990031 0.75569413
|
||||
34000 0.44996293 -2.1118757 0.065954435 -1.5963333 0.73750696
|
||||
35000 0.44309965 -2.1030148 0.06003928 -1.6002451 0.81811923
|
||||
36000 0.45 -2.1091671 0.059662597 -1.5998795 0.63079886
|
||||
37000 0.45460619 -2.1127346 0.058860162 -1.5996471 0.61640207
|
||||
38000 0.44152056 -2.1004059 0.054819676 -1.6044336 0.71518794
|
||||
39000 0.45874705 -2.1229209 0.055625181 -1.608931 0.60949264
|
||||
40000 0.43394783 -2.11415 0.053648543 -1.6269152 0.69860391
|
||||
41000 0.44970943 -2.1066333 0.061024027 -1.5962746 0.83017551
|
||||
42000 0.46023311 -2.1192165 0.062194296 -1.5971727 0.66110499
|
||||
43000 0.45591723 -2.1017126 0.070550662 -1.5756246 0.68135287
|
||||
44000 0.46283434 -2.1110389 0.053327083 -1.5952632 0.66357549
|
||||
45000 0.45401 -2.1238788 0.060309349 -1.6099378 0.65151518
|
||||
46000 0.4593864 -2.1394955 0.057830134 -1.6226618 0.49100335
|
||||
47000 0.4405031 -2.1131773 0.057441828 -1.6155995 0.72333309
|
||||
48000 0.4637942 -2.1409378 0.052092816 -1.6254373 0.57523954
|
||||
49000 0.444648 -2.126653 0.060018479 -1.622357 0.57452183
|
||||
50000 0.44334394 -2.1215725 0.067031875 -1.6115662 0.64718163
|
||||
51000 0.46162112 -2.1231201 0.059062389 -1.6028213 0.63468203
|
||||
52000 0.46243269 -2.1180374 0.05093419 -1.6050559 0.53088432
|
||||
53000 0.45832084 -2.1313675 0.062742095 -1.6106865 0.45553423
|
||||
54000 0.44433553 -2.1085275 0.061507184 -1.6030551 0.71517075
|
||||
55000 0.4611309 -2.1363822 0.066904532 -1.608731 0.58943441
|
||||
56000 0.44489324 -2.107822 0.066801718 -1.5964978 0.74796139
|
||||
57000 0.43768433 -2.094493 0.060052937 -1.5971205 0.82357715
|
||||
58000 0.44696352 -2.1157103 0.063405864 -1.6057134 0.70684157
|
||||
59000 0.4409891 -2.1078956 0.056474079 -1.6107999 0.65763039
|
||||
60000 0.46187249 -2.1310384 0.065640472 -1.6039103 0.57096922
|
||||
Loop time of 24.5402 on 1 procs for 60000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 17.1359 (69.8278)
|
||||
Bond time (%) = 1.2103 (4.9319)
|
||||
Neigh time (%) = 2.89374 (11.7918)
|
||||
Comm time (%) = 0.508157 (2.07071)
|
||||
Outpt time (%) = 0.220169 (0.897176)
|
||||
Other time (%) = 2.57195 (10.4806)
|
||||
|
||||
Nlocal: 1200 ave 1200 max 1200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 399 ave 399 max 399 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 9697 ave 9697 max 9697 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 9697
|
||||
Ave neighs/atom = 8.08083
|
||||
Ave special neighs/atom = 0.5
|
||||
Neighbor list builds = 4900
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,200 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# 2d micelle simulation
|
||||
|
||||
dimension 2
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
atom_style bond
|
||||
|
||||
# Soft potential push-off
|
||||
|
||||
read_data data.micelle
|
||||
1 = max bonds/atom
|
||||
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
|
||||
2 by 2 by 1 processor grid
|
||||
1200 atoms
|
||||
300 bonds
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
special_bonds fene
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
pair_style soft 1.12246
|
||||
pair_coeff * * 1.0 20.0 1.12246
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 50.0 0.75
|
||||
|
||||
velocity all create 0.45 2349852
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
|
||||
fix 3 all enforce2d
|
||||
|
||||
thermo 50
|
||||
run 1000
|
||||
Memory usage per processor = 2.07665 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
|
||||
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
|
||||
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
|
||||
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
|
||||
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
|
||||
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
|
||||
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
|
||||
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
|
||||
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
|
||||
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
|
||||
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
|
||||
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
|
||||
600 0.45 0.58193041 0.088386617 1.119942 5.131481
|
||||
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
|
||||
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
|
||||
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
|
||||
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
|
||||
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
|
||||
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
|
||||
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
|
||||
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
|
||||
Loop time of 0.422103 on 4 procs for 1000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 0.0598437 (14.1775)
|
||||
Bond time (%) = 0.00605959 (1.43557)
|
||||
Neigh time (%) = 0.00810111 (1.91922)
|
||||
Comm time (%) = 0.28385 (67.2466)
|
||||
Outpt time (%) = 0.00778741 (1.84491)
|
||||
Other time (%) = 0.0564613 (13.3762)
|
||||
|
||||
Nlocal: 300 ave 305 max 292 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
Nghost: 100.25 ave 108 max 93 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 784 ave 815 max 739 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 3136
|
||||
Ave neighs/atom = 2.61333
|
||||
Ave special neighs/atom = 0.5
|
||||
Neighbor list builds = 92
|
||||
Dangerous builds = 0
|
||||
|
||||
# Main run
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
# solvent/head - full-size and long-range
|
||||
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_coeff 2 2 1.0 1.0 2.5
|
||||
pair_coeff 1 2 1.0 1.0 2.5
|
||||
|
||||
# tail/tail - size-averaged and long-range
|
||||
|
||||
pair_coeff 3 3 1.0 0.75 2.5
|
||||
pair_coeff 4 4 1.0 0.50 2.5
|
||||
pair_coeff 3 4 1.0 0.67 2.5
|
||||
|
||||
# solvent/tail - full-size and repulsive
|
||||
|
||||
pair_coeff 1 3 1.0 1.0 1.12246
|
||||
pair_coeff 1 4 1.0 1.0 1.12246
|
||||
|
||||
# head/tail - size-averaged and repulsive
|
||||
|
||||
pair_coeff 2 3 1.0 0.88 1.12246
|
||||
pair_coeff 2 4 1.0 0.75 1.12246
|
||||
|
||||
thermo 1000
|
||||
dump 1 all atom 500 dump.micelle
|
||||
|
||||
reset_timestep 0
|
||||
run 60000
|
||||
Memory usage per processor = 2.08829 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
|
||||
1000 0.45 -1.9727849 0.058617203 -1.4645427 1.9980634
|
||||
2000 0.45093719 -1.9962717 0.070386693 -1.4753236 1.6436638
|
||||
3000 0.4544215 -2.0069479 0.068657003 -1.4842481 1.6503927
|
||||
4000 0.44839737 -2.022972 0.06540733 -1.509541 1.3968322
|
||||
5000 0.45 -2.0414494 0.057500939 -1.5343235 1.2450015
|
||||
6000 0.4450037 -2.04625 0.060424514 -1.5411927 1.2332931
|
||||
7000 0.46319922 -2.0596024 0.067478412 -1.5293108 1.0966108
|
||||
8000 0.46881065 -2.0690103 0.056442214 -1.5441482 1.0674192
|
||||
9000 0.45087174 -2.072932 0.062598562 -1.5598374 0.916121
|
||||
10000 0.44047322 -2.0576255 0.063673004 -1.5538464 1.0432241
|
||||
11000 0.44087647 -2.0589169 0.063799628 -1.5546082 0.95458227
|
||||
12000 0.45573807 -2.0772484 0.059431371 -1.5624587 1.0381494
|
||||
13000 0.45554512 -2.0890971 0.059624217 -1.5743074 0.94315809
|
||||
14000 0.4389917 -2.0610431 0.058012292 -1.5644049 1.1845359
|
||||
15000 0.46478659 -2.0897916 0.067915538 -1.5574768 0.83933971
|
||||
16000 0.45679014 -2.090737 0.057052383 -1.5772751 0.80457837
|
||||
17000 0.44920964 -2.082698 0.057377248 -1.5764854 0.92039045
|
||||
18000 0.43767188 -2.0706894 0.072376797 -1.5610054 0.97848576
|
||||
19000 0.44380988 -2.1058364 0.068462255 -1.5939341 0.78177431
|
||||
20000 0.45653962 -2.0780705 0.062895536 -1.5590158 0.95158
|
||||
21000 0.43932491 -2.0985718 0.060373029 -1.5992399 0.82464508
|
||||
22000 0.44728457 -2.1107209 0.063621905 -1.6001871 0.8886952
|
||||
23000 0.44706492 -2.0964631 0.05857864 -1.5911921 0.78137541
|
||||
24000 0.45984191 -2.110263 0.054489723 -1.5963146 0.78852864
|
||||
25000 0.45252667 -2.0956571 0.056000245 -1.5875073 0.84453758
|
||||
26000 0.45803409 -2.1065466 0.050790105 -1.5981041 0.81049387
|
||||
27000 0.44003487 -2.0883517 0.067910937 -1.5807726 1.0927234
|
||||
28000 0.44584549 -2.1058951 0.056979643 -1.6034415 0.78768163
|
||||
29000 0.45795828 -2.1072366 0.061978441 -1.5876815 0.79292991
|
||||
30000 0.45840605 -2.1082952 0.059381222 -1.5908899 0.79296775
|
||||
31000 0.44428325 -2.1056246 0.057458256 -1.6042533 0.80608751
|
||||
32000 0.44400772 -2.0902087 0.055402393 -1.5911686 0.87080162
|
||||
33000 0.45278092 -2.0995542 0.05809088 -1.5890597 0.80731429
|
||||
34000 0.45327326 -2.1074312 0.062896029 -1.5916396 0.760965
|
||||
35000 0.45251215 -2.0970109 0.06161947 -1.5832564 0.79294745
|
||||
36000 0.45153246 -2.1051572 0.051680924 -1.6023201 0.75156398
|
||||
37000 0.44533939 -2.1132587 0.052110178 -1.6161803 0.72064244
|
||||
38000 0.43603492 -2.1014378 0.059021544 -1.6067447 0.82338068
|
||||
39000 0.45305143 -2.1206743 0.062277405 -1.605723 0.59873829
|
||||
40000 0.45621 -2.1368527 0.05977505 -1.6212478 0.58399364
|
||||
41000 0.45504283 -2.1087845 0.056355252 -1.5977657 0.72638783
|
||||
42000 0.45954415 -2.1123362 0.061093331 -1.5920817 0.7278692
|
||||
43000 0.44488321 -2.1045287 0.062791722 -1.5972245 0.80239905
|
||||
44000 0.45308438 -2.1075497 0.068332741 -1.5865101 0.75145967
|
||||
45000 0.46009725 -2.1260005 0.070770984 -1.5955156 0.5359197
|
||||
46000 0.44247342 -2.1056949 0.063778231 -1.599812 0.91686532
|
||||
47000 0.46014658 -2.1130249 0.063842838 -1.589419 0.77300466
|
||||
48000 0.43065047 -2.1020287 0.056682583 -1.6150546 0.91245098
|
||||
49000 0.44149526 -2.110763 0.057680783 -1.6119549 0.66881354
|
||||
50000 0.44543439 -2.106605 0.053489379 -1.6080524 0.77190332
|
||||
51000 0.45 -2.107168 0.068200411 -1.5893426 0.75668676
|
||||
52000 0.45866692 -2.1107565 0.065964347 -1.5865074 0.67864114
|
||||
53000 0.44511806 -2.1056953 0.050439912 -1.6105082 0.82398579
|
||||
54000 0.46789903 -2.1274239 0.051727898 -1.6081869 0.58742027
|
||||
55000 0.45337499 -2.088621 0.059143611 -1.5764802 0.75384459
|
||||
56000 0.45 -2.1067229 0.054812602 -1.6022853 0.73490649
|
||||
57000 0.45354226 -2.1130707 0.055884338 -1.6040221 0.63994344
|
||||
58000 0.46204122 -2.1122608 0.056022338 -1.5945823 0.82940264
|
||||
59000 0.46735154 -2.1066865 0.055854119 -1.5838703 0.78068137
|
||||
60000 0.43565459 -2.1185953 0.05996701 -1.6233367 0.7448742
|
||||
Loop time of 28.0199 on 4 procs for 60000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 4.99807 (17.8376)
|
||||
Bond time (%) = 0.346922 (1.23813)
|
||||
Neigh time (%) = 0.823902 (2.94042)
|
||||
Comm time (%) = 17.9394 (64.024)
|
||||
Outpt time (%) = 0.266054 (0.949519)
|
||||
Other time (%) = 3.6455 (13.0104)
|
||||
|
||||
Nlocal: 300 ave 308 max 293 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Nghost: 217.5 ave 224 max 204 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
Neighs: 2417.5 ave 2480 max 2333 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
|
||||
Total # of neighbors = 9670
|
||||
Ave neighs/atom = 8.05833
|
||||
Ave special neighs/atom = 0.5
|
||||
Neighbor list builds = 4886
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,200 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d micelle simulation
|
||||
|
||||
dimension 2
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
atom_style bond
|
||||
|
||||
# Soft potential push-off
|
||||
|
||||
read_data data.micelle
|
||||
1 = max bonds/atom
|
||||
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
|
||||
1 by 1 by 1 processor grid
|
||||
1200 atoms
|
||||
300 bonds
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
special_bonds fene
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
pair_style soft 1.12246
|
||||
pair_coeff * * 1.0 20.0 1.12246
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 50.0 0.75
|
||||
|
||||
velocity all create 0.45 2349852
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
|
||||
fix 3 all enforce2d
|
||||
|
||||
thermo 50
|
||||
run 1000
|
||||
Memory usage per processor = 1.84502 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
|
||||
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
|
||||
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
|
||||
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
|
||||
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
|
||||
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
|
||||
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
|
||||
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
|
||||
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
|
||||
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
|
||||
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
|
||||
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
|
||||
600 0.45 0.58193041 0.088386617 1.119942 5.131481
|
||||
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
|
||||
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
|
||||
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
|
||||
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
|
||||
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
|
||||
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
|
||||
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
|
||||
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
|
||||
Loop time of 0.297276 on 1 procs for 1000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 0.201298 (67.7143)
|
||||
Bond time (%) = 0.0200503 (6.74467)
|
||||
Neigh time (%) = 0.0270455 (9.09777)
|
||||
Comm time (%) = 0.00604391 (2.0331)
|
||||
Outpt time (%) = 0.000415564 (0.13979)
|
||||
Other time (%) = 0.0424223 (14.2703)
|
||||
|
||||
Nlocal: 1200 ave 1200 max 1200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 195 ave 195 max 195 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3136 ave 3136 max 3136 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3136
|
||||
Ave neighs/atom = 2.61333
|
||||
Ave special neighs/atom = 0.5
|
||||
Neighbor list builds = 92
|
||||
Dangerous builds = 0
|
||||
|
||||
# Main run
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
# solvent/head - full-size and long-range
|
||||
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_coeff 2 2 1.0 1.0 2.5
|
||||
pair_coeff 1 2 1.0 1.0 2.5
|
||||
|
||||
# tail/tail - size-averaged and long-range
|
||||
|
||||
pair_coeff 3 3 1.0 0.75 2.5
|
||||
pair_coeff 4 4 1.0 0.50 2.5
|
||||
pair_coeff 3 4 1.0 0.67 2.5
|
||||
|
||||
# solvent/tail - full-size and repulsive
|
||||
|
||||
pair_coeff 1 3 1.0 1.0 1.12246
|
||||
pair_coeff 1 4 1.0 1.0 1.12246
|
||||
|
||||
# head/tail - size-averaged and repulsive
|
||||
|
||||
pair_coeff 2 3 1.0 0.88 1.12246
|
||||
pair_coeff 2 4 1.0 0.75 1.12246
|
||||
|
||||
thermo 1000
|
||||
dump 1 all atom 500 dump.micelle
|
||||
|
||||
reset_timestep 0
|
||||
run 60000
|
||||
Memory usage per processor = 1.8908 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
|
||||
1000 0.45 -1.9727615 0.058604601 -1.4645319 1.9982028
|
||||
2000 0.43716482 -1.9789902 0.064175291 -1.4780144 1.8178005
|
||||
3000 0.4652974 -2.0238585 0.067406181 -1.4915426 1.5369016
|
||||
4000 0.4450276 -2.0120252 0.05904261 -1.5083259 1.4795779
|
||||
5000 0.44249516 -2.0326528 0.06825332 -1.5222731 1.3463285
|
||||
6000 0.44359067 -2.0236106 0.05661929 -1.5237703 1.2336671
|
||||
7000 0.44829871 -2.053872 0.064049461 -1.5418974 1.2077943
|
||||
8000 0.43835338 -2.0295717 0.063594195 -1.5279894 1.2702884
|
||||
9000 0.46137509 -2.0331381 0.057420617 -1.5147269 1.293388
|
||||
10000 0.45864575 -2.0647458 0.061160344 -1.5453219 1.091648
|
||||
11000 0.43028298 -2.0528287 0.065356685 -1.5575476 1.0832846
|
||||
12000 0.43770429 -2.0600447 0.06341501 -1.5592902 1.0777045
|
||||
13000 0.46155652 -2.0506356 0.056176366 -1.5332873 1.2535564
|
||||
14000 0.45157492 -2.0609489 0.061187063 -1.5485632 1.0797813
|
||||
15000 0.46860396 -2.0810829 0.05900275 -1.5538667 1.0154193
|
||||
16000 0.44657573 -2.0585991 0.064727245 -1.5476683 0.98186948
|
||||
17000 0.43577692 -2.085853 0.064116312 -1.5863229 1.1138878
|
||||
18000 0.45579186 -2.0928391 0.052663191 -1.5847639 0.77972989
|
||||
19000 0.4638413 -2.1035558 0.05809772 -1.5820034 0.86184682
|
||||
20000 0.44419341 -2.0904971 0.062276482 -1.5843973 0.71988805
|
||||
21000 0.45600607 -2.097995 0.059849246 -1.5825197 0.78614854
|
||||
22000 0.45943121 -2.1073469 0.061572162 -1.5867264 0.9111383
|
||||
23000 0.45 -2.1088733 0.057406786 -1.6018415 0.68127639
|
||||
24000 0.45200935 -2.0902016 0.065206229 -1.5733627 0.99578038
|
||||
25000 0.45559026 -2.1000506 0.057458439 -1.5873816 0.76154574
|
||||
26000 0.46839853 -2.1048288 0.056806361 -1.5800142 0.72250339
|
||||
27000 0.45 -2.1126221 0.053370375 -1.6096267 0.78695915
|
||||
28000 0.43926352 -2.0999927 0.060587004 -1.6005082 0.90396399
|
||||
29000 0.44741081 -2.1167559 0.062267017 -1.6074509 0.72496134
|
||||
30000 0.46565548 -2.1194308 0.057631518 -1.5965319 0.73222696
|
||||
31000 0.46058458 -2.1102085 0.059770604 -1.5902371 0.79790524
|
||||
32000 0.45349363 -2.1192242 0.064718489 -1.60139 0.68868895
|
||||
33000 0.43945922 -2.1211684 0.056117328 -1.6259581 0.6127229
|
||||
34000 0.45789468 -2.111049 0.054210912 -1.599325 0.66682436
|
||||
35000 0.455467 -2.1261824 0.06685345 -1.6042415 0.54820231
|
||||
36000 0.46511205 -2.1208942 0.058276998 -1.5978928 0.59296374
|
||||
37000 0.44640964 -2.1143213 0.057944638 -1.610339 0.77242592
|
||||
38000 0.44596116 -2.0946988 0.062196767 -1.5869125 0.85606153
|
||||
39000 0.45745534 -2.1044294 0.054075498 -1.5932798 0.7490514
|
||||
40000 0.46774599 -2.1141735 0.055820661 -1.5909966 0.68263873
|
||||
41000 0.45209942 -2.1154203 0.069314198 -1.5943835 0.6331387
|
||||
42000 0.44276955 -2.115384 0.063045461 -1.6099379 0.65679589
|
||||
43000 0.44312295 -2.1028092 0.051688553 -1.608367 0.64527919
|
||||
44000 0.44136077 -2.1121431 0.06255545 -1.6085947 0.64301583
|
||||
45000 0.45549493 -2.1256992 0.054358465 -1.6162254 0.65053568
|
||||
46000 0.44968532 -2.1025103 0.064024111 -1.5891756 0.69878466
|
||||
47000 0.45751017 -2.1003604 0.054572612 -1.5886589 0.73343046
|
||||
48000 0.46590931 -2.1166285 0.052436194 -1.5986713 0.73090893
|
||||
49000 0.45210574 -2.1253492 0.058665633 -1.6149546 0.54736011
|
||||
50000 0.43629064 -2.1279448 0.069771465 -1.6222463 0.54429106
|
||||
51000 0.46639828 -2.1138965 0.061298663 -1.5865882 0.64577651
|
||||
52000 0.43831593 -2.1123621 0.057043795 -1.6173676 0.74662964
|
||||
53000 0.43501137 -2.1127324 0.075592639 -1.6024909 0.80359868
|
||||
54000 0.45696335 -2.1226029 0.062928151 -1.6030923 0.64671682
|
||||
55000 0.43593702 -2.127708 0.064441586 -1.6276927 0.62960269
|
||||
56000 0.44913808 -2.1093471 0.055492835 -1.6050905 0.85024228
|
||||
57000 0.44265459 -2.103588 0.054688319 -1.606614 0.71936833
|
||||
58000 0.46008975 -2.1189366 0.059119033 -1.6001112 0.6781833
|
||||
59000 0.45675715 -2.1231353 0.061231406 -1.6055274 0.62271773
|
||||
60000 0.45937135 -2.1293456 0.068515696 -1.6018413 0.52284735
|
||||
Loop time of 25.3105 on 1 procs for 60000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 17.6685 (69.8071)
|
||||
Bond time (%) = 1.20922 (4.77754)
|
||||
Neigh time (%) = 3.06453 (12.1077)
|
||||
Comm time (%) = 0.563715 (2.2272)
|
||||
Outpt time (%) = 0.221933 (0.876844)
|
||||
Other time (%) = 2.58258 (10.2036)
|
||||
|
||||
Nlocal: 1200 ave 1200 max 1200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 425 ave 425 max 425 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 9874 ave 9874 max 9874 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 9874
|
||||
Ave neighs/atom = 8.22833
|
||||
Ave special neighs/atom = 0.5
|
||||
Neighbor list builds = 4884
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,200 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d micelle simulation
|
||||
|
||||
dimension 2
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
atom_style bond
|
||||
|
||||
# Soft potential push-off
|
||||
|
||||
read_data data.micelle
|
||||
1 = max bonds/atom
|
||||
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
|
||||
2 by 2 by 1 processor grid
|
||||
1200 atoms
|
||||
300 bonds
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
special_bonds fene
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
pair_style soft 1.12246
|
||||
pair_coeff * * 1.0 20.0 1.12246
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 50.0 0.75
|
||||
|
||||
velocity all create 0.45 2349852
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
|
||||
fix 3 all enforce2d
|
||||
|
||||
thermo 50
|
||||
run 1000
|
||||
Memory usage per processor = 2.07665 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
|
||||
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
|
||||
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
|
||||
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
|
||||
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
|
||||
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
|
||||
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
|
||||
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
|
||||
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
|
||||
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
|
||||
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
|
||||
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
|
||||
600 0.45 0.58193041 0.088386617 1.119942 5.131481
|
||||
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
|
||||
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
|
||||
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
|
||||
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
|
||||
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
|
||||
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
|
||||
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
|
||||
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
|
||||
Loop time of 0.466612 on 4 procs for 1000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 0.0573775 (12.2966)
|
||||
Bond time (%) = 0.00575542 (1.23345)
|
||||
Neigh time (%) = 0.00773978 (1.65872)
|
||||
Comm time (%) = 0.324558 (69.5563)
|
||||
Outpt time (%) = 0.00922787 (1.97763)
|
||||
Other time (%) = 0.0619534 (13.2773)
|
||||
|
||||
Nlocal: 300 ave 305 max 292 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
Nghost: 100.25 ave 108 max 93 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 784 ave 815 max 739 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 3136
|
||||
Ave neighs/atom = 2.61333
|
||||
Ave special neighs/atom = 0.5
|
||||
Neighbor list builds = 92
|
||||
Dangerous builds = 0
|
||||
|
||||
# Main run
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
# solvent/head - full-size and long-range
|
||||
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_coeff 2 2 1.0 1.0 2.5
|
||||
pair_coeff 1 2 1.0 1.0 2.5
|
||||
|
||||
# tail/tail - size-averaged and long-range
|
||||
|
||||
pair_coeff 3 3 1.0 0.75 2.5
|
||||
pair_coeff 4 4 1.0 0.50 2.5
|
||||
pair_coeff 3 4 1.0 0.67 2.5
|
||||
|
||||
# solvent/tail - full-size and repulsive
|
||||
|
||||
pair_coeff 1 3 1.0 1.0 1.12246
|
||||
pair_coeff 1 4 1.0 1.0 1.12246
|
||||
|
||||
# head/tail - size-averaged and repulsive
|
||||
|
||||
pair_coeff 2 3 1.0 0.88 1.12246
|
||||
pair_coeff 2 4 1.0 0.75 1.12246
|
||||
|
||||
thermo 1000
|
||||
dump 1 all atom 500 dump.micelle
|
||||
|
||||
reset_timestep 0
|
||||
run 60000
|
||||
Memory usage per processor = 2.08829 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
|
||||
1000 0.45 -1.9727838 0.058618121 -1.4645407 1.9980741
|
||||
2000 0.45 -2.0008971 0.06046133 -1.4908107 1.7505633
|
||||
3000 0.46857989 -2.0062096 0.062600297 -1.4754199 1.4580464
|
||||
4000 0.46655193 -2.0452235 0.063633136 -1.5154273 1.2266944
|
||||
5000 0.44844443 -2.0305619 0.061707001 -1.5207842 1.2735298
|
||||
6000 0.45 -2.0580878 0.062213978 -1.5462488 1.0224016
|
||||
7000 0.4476022 -2.0378426 0.054638368 -1.535975 1.1284476
|
||||
8000 0.4468407 -2.0267685 0.06891916 -1.511381 1.3309425
|
||||
9000 0.45741983 -2.0597667 0.060064672 -1.5426633 1.0676372
|
||||
10000 0.45865753 -2.0646248 0.063101783 -1.5432477 1.0898972
|
||||
11000 0.4544539 -2.0523068 0.052930956 -1.5453006 1.0855721
|
||||
12000 0.4495638 -2.0587133 0.058599459 -1.5509247 1.0857171
|
||||
13000 0.46433272 -2.090385 0.059665091 -1.5667742 0.97090005
|
||||
14000 0.44532862 -2.0655988 0.059393868 -1.5612474 1.1164806
|
||||
15000 0.45523926 -2.0718246 0.056724666 -1.56024 1.0877035
|
||||
16000 0.46244762 -2.0767037 0.064385121 -1.5502564 0.98812624
|
||||
17000 0.46314908 -2.0857805 0.067070535 -1.5559468 0.94844275
|
||||
18000 0.45 -2.1004858 0.062440373 -1.5884204 0.7444894
|
||||
19000 0.45461444 -2.0745504 0.065328927 -1.5549859 0.9810655
|
||||
20000 0.43132218 -2.0810153 0.063878005 -1.5861745 1.0115249
|
||||
21000 0.45278155 -2.0976147 0.061040123 -1.5841704 0.87450921
|
||||
22000 0.4413178 -2.0849706 0.05514809 -1.5888725 0.86794005
|
||||
23000 0.4514062 -2.0698222 0.061531604 -1.5572605 1.0659691
|
||||
24000 0.44685643 -2.0970941 0.057566091 -1.593044 0.88412737
|
||||
25000 0.45304563 -2.1059193 0.067469611 -1.5857816 0.75590379
|
||||
26000 0.43665864 -2.0781503 0.060302863 -1.5815527 1.0518426
|
||||
27000 0.439842 -2.0820662 0.055355535 -1.5872352 1.02679
|
||||
28000 0.45421836 -2.0958012 0.068552595 -1.5734087 0.93876409
|
||||
29000 0.46710017 -2.0981517 0.054218079 -1.5772227 0.89764204
|
||||
30000 0.43140661 -2.0930753 0.05639766 -1.6056305 0.75868765
|
||||
31000 0.46278553 -2.1008921 0.05712374 -1.5813685 0.82007867
|
||||
32000 0.46400002 -2.1263545 0.063574225 -1.599167 0.67935923
|
||||
33000 0.43939072 -2.0940879 0.061376643 -1.5936867 0.78873715
|
||||
34000 0.45175636 -2.1132311 0.062639359 -1.5992119 0.71670369
|
||||
35000 0.44545357 -2.113453 0.065502953 -1.6028677 0.77337903
|
||||
36000 0.43878041 -2.1101296 0.067575973 -1.6041389 0.5702654
|
||||
37000 0.45726864 -2.0963464 0.063544674 -1.5759142 0.77408424
|
||||
38000 0.46058278 -2.0960925 0.060468593 -1.5754249 0.91253803
|
||||
39000 0.43612306 -2.088217 0.061585534 -1.5908718 0.80977481
|
||||
40000 0.45643431 -2.1078785 0.061223384 -1.5906012 0.90050763
|
||||
41000 0.45499013 -2.097803 0.060801097 -1.5823909 0.7724239
|
||||
42000 0.44008414 -2.1073806 0.059385138 -1.6082781 0.76677042
|
||||
43000 0.46520882 -2.1288778 0.053657089 -1.6103996 0.57206053
|
||||
44000 0.44575963 -2.0863972 0.055762678 -1.5852464 0.92852911
|
||||
45000 0.44272361 -2.1039527 0.05307631 -1.6085217 0.76464969
|
||||
46000 0.44274241 -2.100733 0.065427251 -1.5929323 0.74550533
|
||||
47000 0.44675956 -2.1111981 0.06130925 -1.6035016 0.72023447
|
||||
48000 0.46850415 -2.1097324 0.052877281 -1.5887414 0.5836148
|
||||
49000 0.46175146 -2.1056078 0.052122205 -1.5921189 0.73350989
|
||||
50000 0.46143089 -2.0950096 0.05966393 -1.5742993 0.79335455
|
||||
51000 0.44992091 -2.1092625 0.055443473 -1.604273 0.71374923
|
||||
52000 0.44053251 -2.0903005 0.054677072 -1.595458 0.7414373
|
||||
53000 0.44967972 -2.1071504 0.057337448 -1.6005079 0.63579953
|
||||
54000 0.45717923 -2.1109235 0.055545674 -1.5985796 0.60432994
|
||||
55000 0.4672155 -2.1209866 0.051378124 -1.6027823 0.70136422
|
||||
56000 0.44691536 -2.1207875 0.058716627 -1.615528 0.72583043
|
||||
57000 0.44378225 -2.1063669 0.056356727 -1.6065978 0.61593243
|
||||
58000 0.44119675 -2.1123324 0.061570128 -1.6099332 0.80512516
|
||||
59000 0.44879198 -2.0998451 0.052529358 -1.5988977 0.81118174
|
||||
60000 0.46206126 -2.1178369 0.06448607 -1.5916746 0.63817566
|
||||
Loop time of 28.7051 on 4 procs for 60000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 5.05108 (17.5965)
|
||||
Bond time (%) = 0.344917 (1.20159)
|
||||
Neigh time (%) = 0.827161 (2.88159)
|
||||
Comm time (%) = 18.4397 (64.2386)
|
||||
Outpt time (%) = 0.268331 (0.934785)
|
||||
Other time (%) = 3.77385 (13.147)
|
||||
|
||||
Nlocal: 300 ave 304 max 288 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
Nghost: 207.5 ave 213 max 199 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Neighs: 2404.5 ave 2529 max 2304 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 9618
|
||||
Ave neighs/atom = 8.015
|
||||
Ave special neighs/atom = 0.5
|
||||
Neighbor list builds = 4886
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,111 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 100 dump.min
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.70423 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213741 0 2.532518 15.162759
|
||||
700 3.2123662 -0.67642106 0 2.5319297 16.310578
|
||||
800 3.3016847 -0.76574936 0 2.5318082 15.639067
|
||||
900 3.463125 -0.92707601 0 2.5317201 14.770608
|
||||
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
|
||||
Loop time of 0.349325 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.233208 (66.7597)
|
||||
Neigh time (%) = 0.0645969 (18.4919)
|
||||
Comm time (%) = 0.0083034 (2.37699)
|
||||
Outpt time (%) = 0.0124071 (3.55173)
|
||||
Other time (%) = 0.0308094 (8.8197)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 316 ave 316 max 316 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7747 ave 7747 max 7747 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7747
|
||||
Ave neighs/atom = 9.68375
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
dump_modify 1 every 25
|
||||
thermo 50
|
||||
minimize 1.0e-6 0.001 1000 10000
|
||||
Memory usage per processor = 2.39088 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
|
||||
1050 3.3134849 -2.808351 0 0.50099208 1.7334413
|
||||
1100 3.3134849 -2.8586611 0 0.45068195 1.6058414
|
||||
1150 3.3134849 -2.8712625 0 0.43808058 1.6049732
|
||||
1200 3.3134849 -2.8785429 0 0.43080018 1.5883814
|
||||
1250 3.3134849 -2.8832131 0 0.42612994 1.6155122
|
||||
1300 3.3134849 -2.8882533 0 0.42108976 1.6323994
|
||||
1350 3.3134849 -2.8953262 0 0.41401689 1.5991374
|
||||
1365 3.3134849 -2.895477 0 0.41386606 1.5988878
|
||||
Loop time of 0.546619 on 1 procs for 365 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.778347402608 -2.89547454669 -2.89547702741
|
||||
Force two-norm initial, final = 1921.37 0.684479
|
||||
Force max component initial, final = 298.456 0.229696
|
||||
Final line search alpha, max atom move = 0.00501944 0.00115295
|
||||
Iterations, force evaluations = 365 1305
|
||||
|
||||
Pair time (%) = 0.453398 (82.9458)
|
||||
Neigh time (%) = 0.0260046 (4.75734)
|
||||
Comm time (%) = 0.00704527 (1.28888)
|
||||
Outpt time (%) = 0.0170665 (3.12219)
|
||||
Other time (%) = 0.0431051 (7.88577)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 319 ave 319 max 319 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7040 ave 7040 max 7040 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7040
|
||||
Ave neighs/atom = 8.8
|
||||
Neighbor list builds = 83
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,111 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 100 dump.min
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.67966 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935264 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213742 0 2.532518 15.162759
|
||||
700 3.2123632 -0.67641807 0 2.5319297 16.310592
|
||||
800 3.3016497 -0.76571656 0 2.531806 15.639198
|
||||
900 3.4621454 -0.9260857 0 2.531732 14.772965
|
||||
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
|
||||
Loop time of 0.59776 on 4 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.0661242 (11.062)
|
||||
Neigh time (%) = 0.0187531 (3.13723)
|
||||
Comm time (%) = 0.398394 (66.6477)
|
||||
Outpt time (%) = 0.0209535 (3.50533)
|
||||
Other time (%) = 0.0935358 (15.6477)
|
||||
|
||||
Nlocal: 200 ave 202 max 198 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Nghost: 170.25 ave 176 max 167 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
Neighs: 1936.75 ave 1963 max 1896 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
|
||||
Total # of neighbors = 7747
|
||||
Ave neighs/atom = 9.68375
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
dump_modify 1 every 25
|
||||
thermo 50
|
||||
minimize 1.0e-6 0.001 1000 10000
|
||||
Memory usage per processor = 2.36658 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
|
||||
1050 3.2803075 -2.8198371 0 0.45636995 1.6553949
|
||||
1100 3.2803075 -2.8554989 0 0.42070813 1.6571551
|
||||
1150 3.2803075 -2.8646695 0 0.41153758 1.7045388
|
||||
1200 3.2803075 -2.8688213 0 0.40738582 1.6922085
|
||||
1250 3.2803075 -2.8764988 0 0.39970826 1.6948532
|
||||
1300 3.2803075 -2.8776606 0 0.39854651 1.6821387
|
||||
1350 3.2803075 -2.8789379 0 0.39726915 1.6715024
|
||||
1365 3.2803075 -2.879076 0 0.3971311 1.66923
|
||||
Loop time of 1.00655 on 4 procs for 365 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.744659361981 -2.87907436106 -2.8790759758
|
||||
Force two-norm initial, final = 2006.88 0.477401
|
||||
Force max component initial, final = 395.193 0.0879763
|
||||
Final line search alpha, max atom move = 0.00334856 0.000294593
|
||||
Iterations, force evaluations = 365 1437
|
||||
|
||||
Pair time (%) = 0.141449 (14.0529)
|
||||
Neigh time (%) = 0.00708711 (0.704098)
|
||||
Comm time (%) = 0.485519 (48.2359)
|
||||
Outpt time (%) = 0.022885 (2.2736)
|
||||
Other time (%) = 0.349611 (34.7336)
|
||||
|
||||
Nlocal: 200 ave 204 max 194 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Nghost: 171.75 ave 173 max 170 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
Neighs: 1762.75 ave 1797 max 1711 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 7051
|
||||
Ave neighs/atom = 8.81375
|
||||
Neighbor list builds = 78
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,110 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 100 dump.min
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.70423 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213741 0 2.532518 15.162759
|
||||
700 3.2123658 -0.67642058 0 2.5319297 16.31058
|
||||
800 3.3016845 -0.76574803 0 2.5318094 15.639063
|
||||
900 3.4631643 -0.92710879 0 2.5317266 14.770503
|
||||
1000 3.3142629 -0.77918518 0 2.5309349 15.655215
|
||||
Loop time of 0.347681 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.231485 (66.5796)
|
||||
Neigh time (%) = 0.0640256 (18.4151)
|
||||
Comm time (%) = 0.00844383 (2.42862)
|
||||
Outpt time (%) = 0.0124822 (3.59012)
|
||||
Other time (%) = 0.0312445 (8.98655)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 316 ave 316 max 316 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7741 ave 7741 max 7741 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7741
|
||||
Ave neighs/atom = 9.67625
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
dump_modify 1 every 25
|
||||
thermo 50
|
||||
minimize 1.0e-6 0.001 1000 10000
|
||||
Memory usage per processor = 2.39088 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.3142629 -0.77918518 0 2.5309349 15.655215
|
||||
1050 3.3142629 -2.8174407 0 0.49267933 1.6822296
|
||||
1100 3.3142629 -2.861848 0 0.44827203 1.6310185
|
||||
1150 3.3142629 -2.8703989 0 0.4397212 1.6365187
|
||||
1200 3.3142629 -2.8767671 0 0.433353 1.5906071
|
||||
1250 3.3142629 -2.8943976 0 0.41572246 1.5744935
|
||||
1300 3.3142629 -2.9007186 0 0.40940147 1.6309092
|
||||
1311 3.3142629 -2.9007796 0 0.40934051 1.632784
|
||||
Loop time of 0.452104 on 1 procs for 311 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.779185181879 -2.90077747697 -2.90077956617
|
||||
Force two-norm initial, final = 1916.37 0.588145
|
||||
Force max component initial, final = 301.855 0.143685
|
||||
Final line search alpha, max atom move = 0.00336226 0.000483107
|
||||
Iterations, force evaluations = 311 1065
|
||||
|
||||
Pair time (%) = 0.371798 (82.2373)
|
||||
Neigh time (%) = 0.0210452 (4.65495)
|
||||
Comm time (%) = 0.00599194 (1.32534)
|
||||
Outpt time (%) = 0.0146515 (3.24075)
|
||||
Other time (%) = 0.0386171 (8.54165)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 321 ave 321 max 321 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7027 ave 7027 max 7027 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7027
|
||||
Ave neighs/atom = 8.78375
|
||||
Neighbor list builds = 67
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,108 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 100 dump.min
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.67966 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935264 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213742 0 2.532518 15.162759
|
||||
700 3.2123644 -0.67641922 0 2.5319297 16.310586
|
||||
800 3.3016549 -0.7657205 0 2.5318073 15.639175
|
||||
900 3.4620767 -0.92601725 0 2.5317318 14.773629
|
||||
1000 3.287472 -0.75213644 0 2.5312262 15.801806
|
||||
Loop time of 0.502709 on 4 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.0661516 (13.159)
|
||||
Neigh time (%) = 0.0189589 (3.77135)
|
||||
Comm time (%) = 0.319127 (63.4815)
|
||||
Outpt time (%) = 0.0204435 (4.06667)
|
||||
Other time (%) = 0.0780277 (15.5215)
|
||||
|
||||
Nlocal: 200 ave 202 max 198 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Nghost: 170.5 ave 177 max 167 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
Neighs: 1938 ave 1962 max 1890 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
|
||||
Total # of neighbors = 7752
|
||||
Ave neighs/atom = 9.69
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
dump_modify 1 every 25
|
||||
thermo 50
|
||||
minimize 1.0e-6 0.001 1000 10000
|
||||
Memory usage per processor = 2.36658 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.287472 -0.75213644 0 2.5312262 15.801806
|
||||
1050 3.287472 -2.8200167 0 0.46334596 1.6521107
|
||||
1100 3.287472 -2.856397 0 0.42696564 1.6891734
|
||||
1150 3.287472 -2.8707025 0 0.41266012 1.6034818
|
||||
1200 3.287472 -2.8759474 0 0.40741522 1.5849679
|
||||
1231 3.287472 -2.8763757 0 0.40698689 1.5916795
|
||||
Loop time of 0.53279 on 4 procs for 231 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.752136436206 -2.87637373255 -2.87637573409
|
||||
Force two-norm initial, final = 1981.45 0.83223
|
||||
Force max component initial, final = 387.785 0.262121
|
||||
Final line search alpha, max atom move = 0.00568957 0.00149136
|
||||
Iterations, force evaluations = 231 852
|
||||
|
||||
Pair time (%) = 0.0847954 (15.9154)
|
||||
Neigh time (%) = 0.0049454 (0.928208)
|
||||
Comm time (%) = 0.244734 (45.9344)
|
||||
Outpt time (%) = 0.0135967 (2.55197)
|
||||
Other time (%) = 0.184719 (34.6701)
|
||||
|
||||
Nlocal: 200 ave 202 max 196 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Nghost: 169.75 ave 172 max 167 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
Neighs: 1764.75 ave 1816 max 1728 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 7059
|
||||
Ave neighs/atom = 8.82375
|
||||
Neighbor list builds = 54
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,109 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2d
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box prism 0 10 0 8 -0.5 0.5 0 0 0
|
||||
create_box 2 box
|
||||
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 160 atoms
|
||||
mass * 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
region slice block 4 6 INF INF INF INF
|
||||
set region slice type 2
|
||||
40 settings made for type
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
fix 1 all nvt/sllod 1.0 1.0 1.0
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd id type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.79413 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.44 0 0 1.431 1.2080502 189.52855
|
||||
1000 1.2012042 0.22081446 0 1.4145111 5.8120719 189.52855
|
||||
2000 1.0767516 0.25949119 0 1.3295131 6.2939834 189.52855
|
||||
3000 1.0882149 0.23942976 0 1.3208433 6.3539899 189.52855
|
||||
4000 1.0569858 0.1912429 0 1.2416226 5.3475152 189.52855
|
||||
5000 0.90570905 0.30854001 0 1.2085884 6.6222959 189.52855
|
||||
6000 0.9560783 0.28933182 0 1.2394346 6.3974686 189.52855
|
||||
7000 0.9242464 0.30430014 0 1.22277 6.3857165 189.52855
|
||||
8000 1.0058944 0.24953307 0 1.2491406 6.2907977 189.52855
|
||||
9000 0.98817178 0.23055883 0 1.2125545 5.6871744 189.52855
|
||||
10000 1.003189 0.20720092 0 1.20412 4.8331985 189.52855
|
||||
11000 0.99607611 0.21487084 0 1.2047215 5.5943291 189.52855
|
||||
12000 0.91299135 0.32690597 0 1.2341911 6.6590202 189.52855
|
||||
13000 1.0146728 0.21791471 0 1.2262458 5.884018 189.52855
|
||||
14000 0.98640744 0.21750997 0 1.1977524 5.1440533 189.52855
|
||||
15000 0.92296791 0.30545848 0 1.2226578 6.4052895 189.52855
|
||||
16000 0.89602594 0.36079164 0 1.2512174 7.2617976 189.52855
|
||||
17000 0.96576955 0.31662232 0 1.2763558 6.9676453 189.52855
|
||||
18000 1.0114547 0.24587872 0 1.2510118 5.6157237 189.52855
|
||||
19000 0.9728287 0.30497742 0 1.2717259 6.1278552 189.52855
|
||||
20000 0.96401301 0.25984019 0 1.2178281 6.2621213 189.52855
|
||||
21000 1.0483248 0.19822091 0 1.2399937 5.5754334 189.52855
|
||||
22000 0.90880098 0.30640691 0 1.2095279 6.6576735 189.52855
|
||||
23000 0.93193147 0.28718965 0 1.2132965 6.8008149 189.52855
|
||||
24000 1.0070405 0.2502125 0 1.250959 5.0578769 189.52855
|
||||
25000 0.96113439 0.33516287 0 1.2902902 6.8932201 189.52855
|
||||
26000 1.0224641 0.32357446 0 1.3396482 7.0686174 189.52855
|
||||
27000 1.0142229 0.29840669 0 1.3062907 7.0706592 189.52855
|
||||
28000 1.0556931 0.2634605 0 1.3125555 6.371212 189.52855
|
||||
29000 1.0663996 0.21341607 0 1.2731507 5.5057383 189.52855
|
||||
30000 1.0427043 0.28073588 0 1.3169232 6.7270988 189.52855
|
||||
31000 1.0933526 0.21881359 0 1.3053328 5.967794 189.52855
|
||||
32000 1.126287 0.28055813 0 1.3998058 6.4809039 189.52855
|
||||
33000 1.1386196 0.25485354 0 1.3863568 5.5313197 189.52855
|
||||
34000 1.0541135 0.25160829 0 1.2991336 6.4758875 189.52855
|
||||
35000 1.0346118 0.20157374 0 1.2297193 5.5242872 189.52855
|
||||
36000 1.0220451 0.26528342 0 1.2809407 5.9534973 189.52855
|
||||
37000 0.94224181 0.27387683 0 1.2102296 5.8226054 189.52855
|
||||
38000 0.88238291 0.30383521 0 1.1807032 6.8181355 189.52855
|
||||
39000 0.86616889 0.27526456 0 1.1360199 5.9525996 189.52855
|
||||
40000 0.92506103 0.21325422 0 1.1325336 5.3828437 189.52855
|
||||
41000 0.89114199 0.29109788 0 1.1766702 5.5498171 189.52855
|
||||
42000 0.96125218 0.21212796 0 1.1673723 6.057222 189.52855
|
||||
43000 0.85046519 0.32977249 0 1.1749223 6.7703961 189.52855
|
||||
44000 0.89991494 0.25875712 0 1.1530476 5.7430412 189.52855
|
||||
45000 0.96574851 0.23915005 0 1.1988626 5.7800368 189.52855
|
||||
46000 0.93946975 0.26210135 0 1.1956994 5.9228334 189.52855
|
||||
47000 0.95006307 0.27529525 0 1.2194204 5.6874777 189.52855
|
||||
48000 0.94760079 0.31286559 0 1.2545439 6.8017985 189.52855
|
||||
49000 1.0201635 0.23370146 0 1.247489 5.7319042 189.52855
|
||||
50000 1.0180144 0.28088095 0 1.2925328 6.8305962 189.52855
|
||||
Loop time of 1.79051 on 1 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.323282 (18.0553)
|
||||
Neigh time (%) = 0.192918 (10.7745)
|
||||
Comm time (%) = 0.0965576 (5.39274)
|
||||
Outpt time (%) = 0.142875 (7.97957)
|
||||
Other time (%) = 1.03488 (57.7979)
|
||||
|
||||
Nlocal: 160 ave 160 max 160 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 67 ave 67 max 67 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 346 ave 346 max 346 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 346
|
||||
Ave neighs/atom = 2.1625
|
||||
Neighbor list builds = 5075
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,109 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2d
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box prism 0 10 0 8 -0.5 0.5 0 0 0
|
||||
create_box 2 box
|
||||
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 160 atoms
|
||||
mass * 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
region slice block 4 6 INF INF INF INF
|
||||
set region slice type 2
|
||||
40 settings made for type
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
fix 1 all nvt/sllod 1.0 1.0 1.0
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd id type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.78793 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.44 0 0 1.431 1.2080502 189.52855
|
||||
1000 1.1697926 0.21325256 0 1.3757339 5.2080616 189.52855
|
||||
2000 1.0171912 0.29202538 0 1.3028591 6.2516963 189.52855
|
||||
3000 0.99202333 0.30099879 0 1.286822 7.1377169 189.52855
|
||||
4000 0.99232557 0.27498873 0 1.2611123 6.0634528 189.52855
|
||||
5000 0.97745735 0.29346168 0 1.2648099 6.6231602 189.52855
|
||||
6000 0.96324554 0.2806326 0 1.2378579 6.0791693 189.52855
|
||||
7000 0.99859204 0.21058692 0 1.2029378 5.312413 189.52855
|
||||
8000 1.0109566 0.19053005 0 1.1951682 5.114073 189.52855
|
||||
9000 0.95156948 0.32960966 0 1.2752318 6.5200852 189.52855
|
||||
10000 1.0191357 0.31557253 0 1.3283386 7.1244854 189.52855
|
||||
11000 1.1018622 0.26166595 0 1.3566415 6.0071258 189.52855
|
||||
12000 0.95953724 0.32378335 0 1.2773235 6.5580551 189.52855
|
||||
13000 0.99604838 0.28112532 0 1.2709484 5.8429234 189.52855
|
||||
14000 0.98563574 0.26169744 0 1.241173 6.4164311 189.52855
|
||||
15000 0.92737672 0.33493598 0 1.2565166 6.6062139 189.52855
|
||||
16000 1.0265957 0.30841831 0 1.3285978 6.1821594 189.52855
|
||||
17000 1.0505551 0.29047684 0 1.334466 6.4765709 189.52855
|
||||
18000 1.023749 0.30815214 0 1.3255027 6.4360345 189.52855
|
||||
19000 1.0622229 0.26746679 0 1.3230508 6.8574883 189.52855
|
||||
20000 0.99608874 0.28935768 0 1.2792209 6.4973609 189.52855
|
||||
21000 0.851408 0.40391264 0 1.2499993 7.3912909 189.52855
|
||||
22000 1.0164398 0.24350199 0 1.253589 5.7972579 189.52855
|
||||
23000 0.88174953 0.29295782 0 1.1691964 6.28054 189.52855
|
||||
24000 0.88857525 0.27769473 0 1.1607164 6.4411819 189.52855
|
||||
25000 0.93768809 0.22811728 0 1.1599448 5.3899741 189.52855
|
||||
26000 0.98689182 0.20645177 0 1.1871755 6.304808 189.52855
|
||||
27000 0.98179116 0.2703235 0 1.2459785 6.2078968 189.52855
|
||||
28000 1.0269935 0.29466654 0 1.3152413 6.4206253 189.52855
|
||||
29000 1.0485442 0.25103427 0 1.2930251 6.4645081 189.52855
|
||||
30000 0.94283251 0.3869333 0 1.3238731 7.494888 189.52855
|
||||
31000 0.99405512 0.30858393 0 1.2964262 6.4172739 189.52855
|
||||
32000 0.99236928 0.3424265 0 1.3285935 7.4622891 189.52855
|
||||
33000 1.0723477 0.24935882 0 1.3150043 5.7473008 189.52855
|
||||
34000 1.1142726 0.30080541 0 1.4081138 6.4037583 189.52855
|
||||
35000 1.0377685 0.30305798 0 1.3343404 7.1194281 189.52855
|
||||
36000 0.99340093 0.3114247 0 1.2986169 6.7621457 189.52855
|
||||
37000 1.0623686 0.24362387 0 1.2993526 6.1676877 189.52855
|
||||
38000 1.0727155 0.19556814 0 1.2615792 5.7164801 189.52855
|
||||
39000 0.95660981 0.27991931 0 1.2305503 5.9384139 189.52855
|
||||
40000 1.0611755 0.22745342 0 1.2819966 5.8644405 189.52855
|
||||
41000 0.99798506 0.30565396 0 1.2974016 6.0786752 189.52855
|
||||
42000 1.0261809 0.26455733 0 1.2843246 6.6582389 189.52855
|
||||
43000 0.96690073 0.33481938 0 1.295677 7.2952636 189.52855
|
||||
44000 0.91890823 0.37133726 0 1.2845023 7.2841845 189.52855
|
||||
45000 0.97823835 0.25991358 0 1.2320379 6.9803708 189.52855
|
||||
46000 0.957586 0.30322255 0 1.2548236 6.6780288 189.52855
|
||||
47000 1.0532859 0.25967875 0 1.3063816 6.5790682 189.52855
|
||||
48000 0.98878313 0.32923921 0 1.3118424 7.1378002 189.52855
|
||||
49000 1.0119155 0.31647641 0 1.3220674 6.6329322 189.52855
|
||||
50000 1.0016572 0.28615666 0 1.2815535 6.477088 189.52855
|
||||
Loop time of 21.3013 on 4 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.125165 (0.587594)
|
||||
Neigh time (%) = 0.0708507 (0.332612)
|
||||
Comm time (%) = 13.716 (64.3903)
|
||||
Outpt time (%) = 0.371456 (1.74382)
|
||||
Other time (%) = 7.01785 (32.9457)
|
||||
|
||||
Nlocal: 40 ave 43 max 37 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Nghost: 36.25 ave 39 max 33 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Neighs: 86.75 ave 95 max 80 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 347
|
||||
Ave neighs/atom = 2.16875
|
||||
Neighbor list builds = 5073
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,109 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2d
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box prism 0 10 0 8 -0.5 0.5 0 0 0
|
||||
create_box 2 box
|
||||
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 160 atoms
|
||||
mass * 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
region slice block 4 6 INF INF INF INF
|
||||
set region slice type 2
|
||||
40 settings made for type
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
fix 1 all nvt/sllod 1.0 1.0 1.0
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd id type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.79413 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.44 0 0 1.431 1.2080502 189.52855
|
||||
1000 1.201216 0.22081306 0 1.4145215 5.812072 189.52855
|
||||
2000 1.1053634 0.34245325 0 1.4409081 7.2538039 189.52855
|
||||
3000 1.0369584 0.33062855 0 1.361106 6.660302 189.52855
|
||||
4000 1.0763793 0.2937252 0 1.3633772 6.8420884 189.52855
|
||||
5000 0.99089378 0.28590111 0 1.2706018 6.429982 189.52855
|
||||
6000 1.0307968 0.23016743 0 1.2545218 5.5964388 189.52855
|
||||
7000 0.88642282 0.28517029 0 1.166053 6.0559882 189.52855
|
||||
8000 0.95680641 0.19899612 0 1.1498225 4.9970284 189.52855
|
||||
9000 0.82948739 0.23322237 0 1.0575255 6.1567415 189.52855
|
||||
10000 0.8669664 0.21075772 0 1.0723056 5.530127 189.52855
|
||||
11000 0.82083041 0.23243452 0 1.0481347 5.755917 189.52855
|
||||
12000 0.87146711 0.19031553 0 1.056336 4.9189315 189.52855
|
||||
13000 0.87563025 0.23281315 0 1.1029707 5.3535722 189.52855
|
||||
14000 0.93356309 0.21105622 0 1.1387845 5.522022 189.52855
|
||||
15000 0.90866689 0.25933437 0 1.1623221 6.0137405 189.52855
|
||||
16000 1.0336736 0.24068668 0 1.2678999 6.0482803 189.52855
|
||||
17000 1.0277848 0.25504818 0 1.2764093 6.2722003 189.52855
|
||||
18000 1.0364869 0.26178553 0 1.2917944 5.7429124 189.52855
|
||||
19000 0.94527034 0.38926601 0 1.3286284 6.5023984 189.52855
|
||||
20000 1.0274028 0.31347493 0 1.3344564 7.0482764 189.52855
|
||||
21000 1.1191047 0.25917341 0 1.3712837 5.6562822 189.52855
|
||||
22000 1.0422655 0.34401979 0 1.3797711 6.3526729 189.52855
|
||||
23000 1.0321083 0.29206781 0 1.3177254 6.2154608 189.52855
|
||||
24000 1.0244771 0.32519735 0 1.3432715 6.6907816 189.52855
|
||||
25000 1.0657586 0.33274044 0 1.3918381 6.8894346 189.52855
|
||||
26000 1.1356479 0.23644778 0 1.3649979 5.4008811 189.52855
|
||||
27000 1.0630847 0.28714545 0 1.3435858 6.648475 189.52855
|
||||
28000 1.0803365 0.27113962 0 1.344724 6.7677826 189.52855
|
||||
29000 1.1410108 0.20529094 0 1.3391704 5.982283 189.52855
|
||||
30000 1.1917679 0.23409944 0 1.4184188 5.6963971 189.52855
|
||||
31000 1.0831878 0.36265238 0 1.4390702 7.2461956 189.52855
|
||||
32000 1.1345617 0.287766 0 1.4152367 6.4520365 189.52855
|
||||
33000 0.99110806 0.36761581 0 1.3525294 7.1366759 189.52855
|
||||
34000 1.078312 0.27340897 0 1.3449816 6.3911521 189.52855
|
||||
35000 0.99660085 0.36948608 0 1.3598582 7.5812397 189.52855
|
||||
36000 1.0144204 0.34392112 0 1.3520014 7.5639539 189.52855
|
||||
37000 0.98694344 0.28582689 0 1.2666019 6.6959949 189.52855
|
||||
38000 1.0024714 0.27282321 0 1.2690291 6.6264321 189.52855
|
||||
39000 0.97207374 0.25235501 0 1.2183533 6.4007459 189.52855
|
||||
40000 0.92812395 0.269067 0 1.1913902 6.3556929 189.52855
|
||||
41000 0.97149408 0.279107 0 1.2445292 6.0646852 189.52855
|
||||
42000 1.0134876 0.25321709 0 1.2603704 5.6813022 189.52855
|
||||
43000 0.92625362 0.25866794 0 1.1791325 5.5152806 189.52855
|
||||
44000 0.97786941 0.20193469 0 1.1736924 5.2346171 189.52855
|
||||
45000 0.92077813 0.20916856 0 1.1241918 5.3582525 189.52855
|
||||
46000 0.98568366 0.21767436 0 1.1971975 5.0698867 189.52855
|
||||
47000 0.98658256 0.24457963 0 1.224996 5.5310436 189.52855
|
||||
48000 1.0444714 0.24354858 0 1.281492 5.167352 189.52855
|
||||
49000 1.0009963 0.28263617 0 1.2773762 6.3125521 189.52855
|
||||
50000 1.0897606 0.2494605 0 1.3324101 6.4210283 189.52855
|
||||
Loop time of 1.66824 on 1 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.332488 (19.9305)
|
||||
Neigh time (%) = 0.190315 (11.4081)
|
||||
Comm time (%) = 0.0995145 (5.96525)
|
||||
Outpt time (%) = 0.030127 (1.80592)
|
||||
Other time (%) = 1.01579 (60.8902)
|
||||
|
||||
Nlocal: 160 ave 160 max 160 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 61 ave 61 max 61 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 361 ave 361 max 361 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 361
|
||||
Ave neighs/atom = 2.25625
|
||||
Neighbor list builds = 5054
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,109 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2d
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box prism 0 10 0 8 -0.5 0.5 0 0 0
|
||||
create_box 2 box
|
||||
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 160 atoms
|
||||
mass * 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
region slice block 4 6 INF INF INF INF
|
||||
set region slice type 2
|
||||
40 settings made for type
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
fix 1 all nvt/sllod 1.0 1.0 1.0
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd id type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.78793 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.44 0 0 1.431 1.2080502 189.52855
|
||||
1000 1.1697926 0.21325256 0 1.3757339 5.2080616 189.52855
|
||||
2000 1.0171912 0.29202538 0 1.3028591 6.2516963 189.52855
|
||||
3000 0.99202333 0.30099879 0 1.286822 7.1377169 189.52855
|
||||
4000 0.99232557 0.27498873 0 1.2611123 6.0634528 189.52855
|
||||
5000 0.97745735 0.29346168 0 1.2648099 6.6231602 189.52855
|
||||
6000 0.96324554 0.2806326 0 1.2378579 6.0791693 189.52855
|
||||
7000 0.99859204 0.21058692 0 1.2029378 5.312413 189.52855
|
||||
8000 1.0109566 0.19053005 0 1.1951682 5.114073 189.52855
|
||||
9000 0.95156948 0.32960966 0 1.2752318 6.5200852 189.52855
|
||||
10000 1.0191357 0.31557253 0 1.3283386 7.1244854 189.52855
|
||||
11000 1.1018622 0.26166595 0 1.3566415 6.0071258 189.52855
|
||||
12000 0.95953724 0.32378335 0 1.2773235 6.5580551 189.52855
|
||||
13000 0.99604838 0.28112532 0 1.2709484 5.8429234 189.52855
|
||||
14000 0.98563574 0.26169744 0 1.241173 6.4164311 189.52855
|
||||
15000 0.92737672 0.33493597 0 1.2565166 6.6062138 189.52855
|
||||
16000 0.95376077 0.33825777 0 1.2860575 7.4237304 189.52855
|
||||
17000 1.1011389 0.22545271 0 1.3197095 5.7483214 189.52855
|
||||
18000 0.99936019 0.34579596 0 1.3389102 6.5986774 189.52855
|
||||
19000 1.0385827 0.34139906 0 1.3734906 7.3725224 189.52855
|
||||
20000 1.0863768 0.25973407 0 1.3393211 5.719117 189.52855
|
||||
21000 1.0292233 0.27151556 0 1.2943062 6.2598972 189.52855
|
||||
22000 0.99429804 0.27141639 0 1.2595001 6.5580982 189.52855
|
||||
23000 0.94958875 0.21465821 0 1.158312 5.8037305 189.52855
|
||||
24000 0.88642624 0.20417299 0 1.0850591 5.4317389 189.52855
|
||||
25000 0.91450961 0.1677748 0 1.0765687 4.817349 189.52855
|
||||
26000 0.91751663 0.21347568 0 1.1252578 5.2020404 189.52855
|
||||
27000 0.92235414 0.2743999 0 1.1909893 5.9318744 189.52855
|
||||
28000 1.0147496 0.21738239 0 1.2257898 5.4243143 189.52855
|
||||
29000 1.0423796 0.2177307 0 1.2535955 5.9015198 189.52855
|
||||
30000 1.0918894 0.27418042 0 1.3592455 6.1376946 189.52855
|
||||
31000 1.0808038 0.34889063 0 1.4229394 6.7579123 189.52855
|
||||
32000 1.0621686 0.3810462 0 1.4365762 7.6754676 189.52855
|
||||
33000 1.2846684 0.24383496 0 1.5204741 6.0921751 189.52855
|
||||
34000 1.1516823 0.36346499 0 1.5079493 7.3192421 189.52855
|
||||
35000 1.1268604 0.35725077 0 1.4770683 7.0260174 189.52855
|
||||
36000 1.1843072 0.23214387 0 1.4090491 5.4136742 189.52855
|
||||
37000 1.0516345 0.32002698 0 1.3650888 6.7995753 189.52855
|
||||
38000 1.0383111 0.25289855 0 1.2847202 6.0240848 189.52855
|
||||
39000 0.98462749 0.28564014 0 1.2641137 6.3777186 189.52855
|
||||
40000 0.87538476 0.36557837 0 1.235492 6.8848323 189.52855
|
||||
41000 0.98587871 0.26116271 0 1.2408797 6.4161684 189.52855
|
||||
42000 0.97791927 0.27694735 0 1.2487546 6.3307714 189.52855
|
||||
43000 0.99292488 0.23856305 0 1.2252821 5.6251966 189.52855
|
||||
44000 0.84382228 0.3336851 0 1.1722335 6.706324 189.52855
|
||||
45000 0.97000203 0.24195557 0 1.2058951 5.9593224 189.52855
|
||||
46000 0.93260381 0.29811871 0 1.2248937 6.2647019 189.52855
|
||||
47000 0.98928475 0.24566783 0 1.2287695 5.6042505 189.52855
|
||||
48000 1.0089185 0.2711447 0 1.2737574 6.3042831 189.52855
|
||||
49000 1.0584424 0.28195041 0 1.3337776 6.5027698 189.52855
|
||||
50000 1.0404332 0.28577101 0 1.3197015 6.2419453 189.52855
|
||||
Loop time of 20.5387 on 4 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.128073 (0.623569)
|
||||
Neigh time (%) = 0.0713443 (0.347365)
|
||||
Comm time (%) = 13.5524 (65.9848)
|
||||
Outpt time (%) = 0.0713268 (0.34728)
|
||||
Other time (%) = 6.71553 (32.697)
|
||||
|
||||
Nlocal: 40 ave 41 max 39 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 38 ave 39 max 36 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Neighs: 88.25 ave 92 max 84 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
|
||||
Total # of neighbors = 353
|
||||
Ave neighs/atom = 2.20625
|
||||
Neighbor list builds = 5077
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,134 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# 2d LJ obstacle flow
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.7
|
||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||
region box block 0 40 0 10 -0.25 0.25
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 840 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 1.12246
|
||||
pair_coeff * * 1.0 1.0 1.12246
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
120 atoms in group lower
|
||||
region 2 block INF INF 8.75 INF INF INF
|
||||
group upper region 2
|
||||
120 atoms in group upper
|
||||
group boundary union lower upper
|
||||
240 atoms in group boundary
|
||||
group flow subtract all boundary
|
||||
600 atoms in group flow
|
||||
|
||||
set group lower type 2
|
||||
120 settings made for type
|
||||
set group upper type 3
|
||||
120 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute mobile flow temp
|
||||
velocity flow create 1.0 482748 temp mobile
|
||||
fix 1 all nve
|
||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||
fix_modify 2 temp mobile
|
||||
|
||||
# Poiselle flow
|
||||
|
||||
velocity boundary set 0.0 0.0 0.0
|
||||
fix 3 lower setforce 0.0 0.0 0.0
|
||||
fix 4 upper setforce 0.0 NULL 0.0
|
||||
fix 5 upper aveforce 0.0 -0.5 0.0
|
||||
fix 6 flow addforce 1.0 0.0 0.0
|
||||
|
||||
# 2 obstacles
|
||||
|
||||
region void1 sphere 10 4 0 3
|
||||
delete_atoms region void1
|
||||
Deleted 36 atoms, new total = 804
|
||||
region void2 sphere 20 7 0 3
|
||||
delete_atoms region void2
|
||||
Deleted 35 atoms, new total = 769
|
||||
|
||||
fix 7 flow indent 100 sphere 10 4 0 4
|
||||
fix 8 flow indent 100 sphere 20 7 0 4
|
||||
fix 9 all enforce2d
|
||||
|
||||
# Run
|
||||
|
||||
timestep 0.003
|
||||
thermo 1000
|
||||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 100 dump.obstacle
|
||||
#dump 1 all custom 100 dump.custom id type x y z vx vy
|
||||
|
||||
run 25000
|
||||
Memory usage per processor = 1.70365 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.0027471 0 0 0.68849216 0.463265 1142.8674
|
||||
1000 1 -0.33974838 0 0.3468576 1.3038702 1270.08
|
||||
2000 1 -0.39015699 0 0.296449 1.3186607 1302.3377
|
||||
3000 1 -0.46396074 0 0.22264524 1.4481728 1319.6122
|
||||
4000 1 -0.55168245 0 0.13492354 1.4184455 1363.9273
|
||||
5000 1 -0.4779618 0 0.20864418 1.2502404 1406.5295
|
||||
6000 1 -0.47676997 0 0.20983601 1.2766303 1431.8586
|
||||
7000 1 -0.44544558 0 0.2411604 1.1288416 1446.72
|
||||
8000 1 -0.42622152 0 0.26038446 1.1899082 1445.0314
|
||||
9000 1 -0.39979278 0 0.2868132 1.0493833 1445.9286
|
||||
10000 1 -0.39956916 0 0.28703682 0.97028333 1446.191
|
||||
11000 1 -0.40361686 0 0.28298912 1.057903 1449.2472
|
||||
12000 1 -0.37544064 0 0.31116534 1.016674 1447.5937
|
||||
13000 1 -0.36653621 0 0.32006977 1.0630025 1449.401
|
||||
14000 1 -0.40246924 0 0.28413674 0.99129298 1452.1357
|
||||
15000 1 -0.37910159 0 0.30750439 1.0060487 1450.2039
|
||||
16000 1 -0.38445099 0 0.302155 1.0408416 1452.4736
|
||||
17000 1 -0.38494791 0 0.30165807 1.0526188 1457.2931
|
||||
18000 1 -0.41499692 0 0.27160906 1.025714 1457.7231
|
||||
19000 1 -0.38006405 0 0.30654193 1.0261829 1456.6155
|
||||
20000 1 -0.36822545 0 0.31838053 0.99877348 1458.3744
|
||||
21000 1 -0.36767353 0 0.31893245 1.0565706 1459.1233
|
||||
22000 1 -0.38042505 0 0.30618094 0.95242531 1460.1608
|
||||
23000 1 -0.35760367 0 0.32900231 0.96609857 1462.1329
|
||||
24000 1 -0.38579461 0 0.30081137 0.88542206 1456.1573
|
||||
25000 1 -0.37757028 0 0.3090357 1.0053932 1459.734
|
||||
Loop time of 3.20272 on 1 procs for 25000 steps with 769 atoms
|
||||
|
||||
Pair time (%) = 0.862554 (26.9319)
|
||||
Neigh time (%) = 0.191959 (5.99364)
|
||||
Comm time (%) = 0.0474339 (1.48105)
|
||||
Outpt time (%) = 0.293291 (9.15756)
|
||||
Other time (%) = 1.80748 (56.4358)
|
||||
|
||||
Nlocal: 769 ave 769 max 769 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 42 ave 42 max 42 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1622 ave 1622 max 1622 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1622
|
||||
Ave neighs/atom = 2.10923
|
||||
Neighbor list builds = 1631
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,134 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# 2d LJ obstacle flow
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.7
|
||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||
region box block 0 40 0 10 -0.25 0.25
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
|
||||
4 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 840 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 1.12246
|
||||
pair_coeff * * 1.0 1.0 1.12246
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
120 atoms in group lower
|
||||
region 2 block INF INF 8.75 INF INF INF
|
||||
group upper region 2
|
||||
120 atoms in group upper
|
||||
group boundary union lower upper
|
||||
240 atoms in group boundary
|
||||
group flow subtract all boundary
|
||||
600 atoms in group flow
|
||||
|
||||
set group lower type 2
|
||||
120 settings made for type
|
||||
set group upper type 3
|
||||
120 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute mobile flow temp
|
||||
velocity flow create 1.0 482748 temp mobile
|
||||
fix 1 all nve
|
||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||
fix_modify 2 temp mobile
|
||||
|
||||
# Poiselle flow
|
||||
|
||||
velocity boundary set 0.0 0.0 0.0
|
||||
fix 3 lower setforce 0.0 0.0 0.0
|
||||
fix 4 upper setforce 0.0 NULL 0.0
|
||||
fix 5 upper aveforce 0.0 -0.5 0.0
|
||||
fix 6 flow addforce 1.0 0.0 0.0
|
||||
|
||||
# 2 obstacles
|
||||
|
||||
region void1 sphere 10 4 0 3
|
||||
delete_atoms region void1
|
||||
Deleted 36 atoms, new total = 804
|
||||
region void2 sphere 20 7 0 3
|
||||
delete_atoms region void2
|
||||
Deleted 35 atoms, new total = 769
|
||||
|
||||
fix 7 flow indent 100 sphere 10 4 0 4
|
||||
fix 8 flow indent 100 sphere 20 7 0 4
|
||||
fix 9 all enforce2d
|
||||
|
||||
# Run
|
||||
|
||||
timestep 0.003
|
||||
thermo 1000
|
||||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 100 dump.obstacle
|
||||
#dump 1 all custom 100 dump.custom id type x y z vx vy
|
||||
|
||||
run 25000
|
||||
Memory usage per processor = 1.6747 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.0004177 0 0 0.68689281 0.46218884 1142.8674
|
||||
1000 1 -0.31542378 0 0.3711822 1.175277 1269.5736
|
||||
2000 1 -0.41219854 0 0.27440745 1.1491113 1299.751
|
||||
3000 1 -0.47091627 0 0.21568971 1.5138977 1319.4646
|
||||
4000 1 -0.53350497 0 0.15310101 1.4944821 1368.5881
|
||||
5000 1 -0.46292485 0 0.22368114 1.2007151 1416.2864
|
||||
6000 1 -0.4840293 0 0.20257668 1.1994107 1436.0523
|
||||
7000 1 -0.45403921 0 0.23256677 1.1708541 1437.7219
|
||||
8000 1 -0.41159332 0 0.27501266 1.1550046 1443.6922
|
||||
9000 1 -0.41547978 0 0.2711262 1.0869774 1444.7435
|
||||
10000 1 -0.38872511 0 0.29788087 1.0859399 1448.9027
|
||||
11000 1 -0.39658436 0 0.29002162 1.0406362 1447.3119
|
||||
12000 1 -0.39586595 0 0.29074003 1.0949165 1449.8724
|
||||
13000 1 -0.39435825 0 0.29224774 1.0817864 1452.2757
|
||||
14000 1 -0.36990161 0 0.31670437 1.1476876 1452.7226
|
||||
15000 1 -0.38474219 0 0.30186379 0.98095711 1451.4975
|
||||
16000 1 -0.41415615 0 0.27244983 0.95880772 1453.0613
|
||||
17000 1 -0.39042525 0 0.29618073 1.1420924 1454.0452
|
||||
18000 1 -0.36705814 0 0.31954784 0.93081775 1467.6296
|
||||
19000 1 -0.37593163 0 0.31067436 0.93215485 1460.1912
|
||||
20000 1 -0.4112996 0 0.27530639 1.0969385 1455.308
|
||||
21000 1 -0.36306488 0 0.3235411 0.98121028 1466.6771
|
||||
22000 1 -0.35841364 0 0.32819234 1.0494923 1460.8771
|
||||
23000 1 -0.37487432 0 0.31173166 1.0663397 1458.2961
|
||||
24000 1 -0.3709832 0 0.31562279 0.98706703 1461.0666
|
||||
25000 1 -0.35861879 0 0.3279872 0.98212968 1456.9008
|
||||
Loop time of 7.98535 on 4 procs for 25000 steps with 769 atoms
|
||||
|
||||
Pair time (%) = 0.271931 (3.40537)
|
||||
Neigh time (%) = 0.0604256 (0.756706)
|
||||
Comm time (%) = 3.47832 (43.5588)
|
||||
Outpt time (%) = 0.329306 (4.12387)
|
||||
Other time (%) = 3.84537 (48.1553)
|
||||
|
||||
Nlocal: 192.25 ave 240 max 160 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Nghost: 43.75 ave 49 max 35 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
Neighs: 402.25 ave 566 max 284 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 1609
|
||||
Ave neighs/atom = 2.09233
|
||||
Neighbor list builds = 1629
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,134 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d LJ obstacle flow
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.7
|
||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||
region box block 0 40 0 10 -0.25 0.25
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 840 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 1.12246
|
||||
pair_coeff * * 1.0 1.0 1.12246
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
120 atoms in group lower
|
||||
region 2 block INF INF 8.75 INF INF INF
|
||||
group upper region 2
|
||||
120 atoms in group upper
|
||||
group boundary union lower upper
|
||||
240 atoms in group boundary
|
||||
group flow subtract all boundary
|
||||
600 atoms in group flow
|
||||
|
||||
set group lower type 2
|
||||
120 settings made for type
|
||||
set group upper type 3
|
||||
120 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute mobile flow temp
|
||||
velocity flow create 1.0 482748 temp mobile
|
||||
fix 1 all nve
|
||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||
fix_modify 2 temp mobile
|
||||
|
||||
# Poiselle flow
|
||||
|
||||
velocity boundary set 0.0 0.0 0.0
|
||||
fix 3 lower setforce 0.0 0.0 0.0
|
||||
fix 4 upper setforce 0.0 NULL 0.0
|
||||
fix 5 upper aveforce 0.0 -0.5 0.0
|
||||
fix 6 flow addforce 1.0 0.0 0.0
|
||||
|
||||
# 2 obstacles
|
||||
|
||||
region void1 sphere 10 4 0 3
|
||||
delete_atoms region void1
|
||||
Deleted 36 atoms, new total = 804
|
||||
region void2 sphere 20 7 0 3
|
||||
delete_atoms region void2
|
||||
Deleted 35 atoms, new total = 769
|
||||
|
||||
fix 7 flow indent 100 sphere 10 4 0 4
|
||||
fix 8 flow indent 100 sphere 20 7 0 4
|
||||
fix 9 all enforce2d
|
||||
|
||||
# Run
|
||||
|
||||
timestep 0.003
|
||||
thermo 1000
|
||||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 100 dump.obstacle
|
||||
#dump 1 all custom 100 dump.custom id type x y z vx vy
|
||||
|
||||
run 25000
|
||||
Memory usage per processor = 1.70365 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.0027471 0 0 0.68849216 0.463265 1142.8674
|
||||
1000 1 -0.33974838 0 0.3468576 1.3038702 1270.08
|
||||
2000 1 -0.39015699 0 0.296449 1.3186607 1302.3377
|
||||
3000 1 -0.46396059 0 0.22264539 1.4481737 1319.6122
|
||||
4000 1 -0.5496054 0 0.13700058 1.4226554 1363.8627
|
||||
5000 1 -0.48050604 0 0.20609995 1.2559184 1407.1184
|
||||
6000 1 -0.48128066 0 0.20532532 1.269977 1433.5837
|
||||
7000 1 -0.40707539 0 0.2795306 1.1836577 1441.9606
|
||||
8000 1 -0.43843955 0 0.24816644 1.1680682 1445.6274
|
||||
9000 1 -0.37805786 0 0.30854812 1.0549192 1453.6089
|
||||
10000 1 -0.40408007 0 0.28252592 1.0810363 1446.2246
|
||||
11000 1 -0.42972416 0 0.25688183 1.1044938 1443.9994
|
||||
12000 1 -0.41545586 0 0.27115012 1.1307776 1447.7388
|
||||
13000 1 -0.36928332 0 0.31732266 0.97287103 1456.3013
|
||||
14000 1 -0.40912145 0 0.27748454 0.95493422 1459.6415
|
||||
15000 1 -0.37477252 0 0.31183347 1.0249663 1468.7959
|
||||
16000 1 -0.38531111 0 0.30129487 1.0220375 1462.2135
|
||||
17000 1 -0.37376992 0 0.31283607 0.97728961 1461.4028
|
||||
18000 1 -0.37434423 0 0.31226175 0.96886643 1463.9162
|
||||
19000 1 -0.36998688 0 0.3166191 0.91573344 1462.3663
|
||||
20000 1 -0.34624142 0 0.34036456 0.9870418 1458.2772
|
||||
21000 1 -0.39671499 0 0.28989099 1.0313285 1453.5442
|
||||
22000 1 -0.35842296 0 0.32818302 0.98937969 1454.5928
|
||||
23000 1 -0.36252176 0 0.32408422 0.98605146 1457.477
|
||||
24000 1 -0.38519815 0 0.30140784 1.0132503 1466.8342
|
||||
25000 1 -0.38889832 0 0.29770766 0.99272161 1462.2441
|
||||
Loop time of 3.10203 on 1 procs for 25000 steps with 769 atoms
|
||||
|
||||
Pair time (%) = 0.8701 (28.0494)
|
||||
Neigh time (%) = 0.199963 (6.44621)
|
||||
Comm time (%) = 0.0503469 (1.62303)
|
||||
Outpt time (%) = 0.296119 (9.54599)
|
||||
Other time (%) = 1.6855 (54.3354)
|
||||
|
||||
Nlocal: 769 ave 769 max 769 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 45 ave 45 max 45 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1615 ave 1615 max 1615 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1615
|
||||
Ave neighs/atom = 2.10013
|
||||
Neighbor list builds = 1636
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,134 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d LJ obstacle flow
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.7
|
||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||
region box block 0 40 0 10 -0.25 0.25
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
|
||||
4 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 840 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 1.12246
|
||||
pair_coeff * * 1.0 1.0 1.12246
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
120 atoms in group lower
|
||||
region 2 block INF INF 8.75 INF INF INF
|
||||
group upper region 2
|
||||
120 atoms in group upper
|
||||
group boundary union lower upper
|
||||
240 atoms in group boundary
|
||||
group flow subtract all boundary
|
||||
600 atoms in group flow
|
||||
|
||||
set group lower type 2
|
||||
120 settings made for type
|
||||
set group upper type 3
|
||||
120 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute mobile flow temp
|
||||
velocity flow create 1.0 482748 temp mobile
|
||||
fix 1 all nve
|
||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||
fix_modify 2 temp mobile
|
||||
|
||||
# Poiselle flow
|
||||
|
||||
velocity boundary set 0.0 0.0 0.0
|
||||
fix 3 lower setforce 0.0 0.0 0.0
|
||||
fix 4 upper setforce 0.0 NULL 0.0
|
||||
fix 5 upper aveforce 0.0 -0.5 0.0
|
||||
fix 6 flow addforce 1.0 0.0 0.0
|
||||
|
||||
# 2 obstacles
|
||||
|
||||
region void1 sphere 10 4 0 3
|
||||
delete_atoms region void1
|
||||
Deleted 36 atoms, new total = 804
|
||||
region void2 sphere 20 7 0 3
|
||||
delete_atoms region void2
|
||||
Deleted 35 atoms, new total = 769
|
||||
|
||||
fix 7 flow indent 100 sphere 10 4 0 4
|
||||
fix 8 flow indent 100 sphere 20 7 0 4
|
||||
fix 9 all enforce2d
|
||||
|
||||
# Run
|
||||
|
||||
timestep 0.003
|
||||
thermo 1000
|
||||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 100 dump.obstacle
|
||||
#dump 1 all custom 100 dump.custom id type x y z vx vy
|
||||
|
||||
run 25000
|
||||
Memory usage per processor = 1.6747 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.0004177 0 0 0.68689281 0.46218884 1142.8674
|
||||
1000 1 -0.31542378 0 0.3711822 1.175277 1269.5736
|
||||
2000 1 -0.41219854 0 0.27440745 1.1491113 1299.751
|
||||
3000 1 -0.47091634 0 0.21568964 1.5138975 1319.4646
|
||||
4000 1 -0.53218028 0 0.1544257 1.4947487 1368.5894
|
||||
5000 1 -0.46667863 0 0.21992736 1.2479263 1416.3743
|
||||
6000 1 -0.48435058 0 0.20225541 1.1547645 1435.6664
|
||||
7000 1 -0.45166298 0 0.23494301 1.2360154 1436.1059
|
||||
8000 1 -0.42767328 0 0.2589327 1.0669461 1445.2577
|
||||
9000 1 -0.3731244 0 0.31348158 1.0759192 1437.8863
|
||||
10000 1 -0.38390694 0 0.30269904 1.0086513 1433.1836
|
||||
11000 1 -0.38602215 0 0.30058383 0.97948448 1433.262
|
||||
12000 1 -0.39324632 0 0.29335966 1.0627957 1439.8189
|
||||
13000 1 -0.38406328 0 0.3025427 1.0506023 1450.2548
|
||||
14000 1 -0.39923996 0 0.28736602 1.0593743 1453.5768
|
||||
15000 1 -0.39243934 0 0.29416664 1.0295791 1451.2386
|
||||
16000 1 -0.39115558 0 0.2954504 0.99442342 1452.2425
|
||||
17000 1 -0.37672706 0 0.30987892 1.1334027 1446.7615
|
||||
18000 1 -0.39587578 0 0.2907302 1.0416836 1451.6676
|
||||
19000 1 -0.37159192 0 0.31501406 0.97004312 1453.7464
|
||||
20000 1 -0.37573625 0 0.31086973 1.0174394 1456.2812
|
||||
21000 1 -0.37788053 0 0.30872545 0.93039844 1468.4444
|
||||
22000 1 -0.38096917 0 0.30563681 1.0034608 1464.2511
|
||||
23000 1 -0.37098283 0 0.31562315 0.98141206 1460.3666
|
||||
24000 1 -0.37160721 0 0.31499877 0.98831948 1462.133
|
||||
25000 1 -0.39191532 0 0.29469067 1.0326092 1457.8187
|
||||
Loop time of 8.08862 on 4 procs for 25000 steps with 769 atoms
|
||||
|
||||
Pair time (%) = 0.273889 (3.3861)
|
||||
Neigh time (%) = 0.0620313 (0.766896)
|
||||
Comm time (%) = 3.63789 (44.9754)
|
||||
Outpt time (%) = 0.321601 (3.97597)
|
||||
Other time (%) = 3.79321 (46.8957)
|
||||
|
||||
Nlocal: 192.25 ave 235 max 157 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Nghost: 42.25 ave 46 max 38 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 401.25 ave 540 max 283 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 1605
|
||||
Ave neighs/atom = 2.08713
|
||||
Neighbor list builds = 1636
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,158 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
kspace_style pppm 0.0001
|
||||
|
||||
read_data data.peptide
|
||||
3 = max bonds/atom
|
||||
6 = max angles/atom
|
||||
14 = max dihedrals/atom
|
||||
1 = max impropers/atom
|
||||
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
||||
1 by 1 by 1 processor grid
|
||||
2004 atoms
|
||||
2004 velocities
|
||||
1365 bonds
|
||||
786 angles
|
||||
207 dihedrals
|
||||
12 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
7 = max # of 1-3 neighbors
|
||||
14 = max # of 1-4 neighbors
|
||||
18 = max # of special neighbors
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style multi
|
||||
thermo 50
|
||||
|
||||
fix 1 all nvt 275.0 275.0 100.0
|
||||
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
||||
19 = # of size 2 clusters
|
||||
6 = # of size 3 clusters
|
||||
3 = # of size 4 clusters
|
||||
640 = # of frozen angles
|
||||
|
||||
group peptide type <= 12
|
||||
84 atoms in group peptide
|
||||
dump 1 peptide atom 10 dump.peptide
|
||||
|
||||
compute bnd all property/local btype batom1 batom2
|
||||
dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
|
||||
|
||||
run 300
|
||||
PPPM initialization ...
|
||||
G vector = 0.268721
|
||||
grid = 15 15 15
|
||||
stencil order = 5
|
||||
RMS precision = 4.86052e-05
|
||||
brick FFT buffer size/proc = 10648 3375 5808
|
||||
SHAKE stats (type/ave/delta) on step 0
|
||||
4 1.111 1.44264e-05
|
||||
6 0.996998 7.26967e-06
|
||||
8 1.08 1.32536e-05
|
||||
10 1.111 1.22749e-05
|
||||
12 1.08 1.11767e-05
|
||||
14 0.96 0
|
||||
18 0.957206 4.37979e-05
|
||||
31 104.519 0.00396029
|
||||
Memory usage per processor = 19.6255 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005
|
||||
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
|
||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762
|
||||
---------------- Step 50 ----- CPU = 1.7345 (sec) ----------------
|
||||
TotEng = -5249.2113 KinEng = 1131.3050 Temp = 281.2023
|
||||
PotEng = -6380.5163 E_bond = 12.2067 E_angle = 31.7209
|
||||
E_dihed = 18.8100 E_impro = 2.3598 E_vdwl = 658.0491
|
||||
E_coul = 26803.5868 E_long = -33907.2495 Press = -1336.8353
|
||||
SHAKE stats (type/ave/delta) on step 100
|
||||
4 1.111 1.6521e-06
|
||||
6 0.996999 2.31654e-06
|
||||
8 1.08 1.51568e-06
|
||||
10 1.111 1.39174e-06
|
||||
12 1.08 5.85504e-07
|
||||
14 0.959999 0
|
||||
18 0.9572 8.29238e-06
|
||||
31 104.52 0.000702966
|
||||
---------------- Step 100 ----- CPU = 3.4747 (sec) ----------------
|
||||
TotEng = -5275.3150 KinEng = 1068.4676 Temp = 265.5832
|
||||
PotEng = -6343.7827 E_bond = 14.4065 E_angle = 43.2073
|
||||
E_dihed = 15.2137 E_impro = 2.2954 E_vdwl = 707.1690
|
||||
E_coul = 26780.1086 E_long = -33906.1832 Press = -704.0727
|
||||
---------------- Step 150 ----- CPU = 5.2211 (sec) ----------------
|
||||
TotEng = -5332.6748 KinEng = 1078.3846 Temp = 268.0482
|
||||
PotEng = -6411.0594 E_bond = 17.2300 E_angle = 32.3882
|
||||
E_dihed = 15.0210 E_impro = 1.6123 E_vdwl = 736.4936
|
||||
E_coul = 26693.5175 E_long = -33907.3219 Press = -461.0897
|
||||
SHAKE stats (type/ave/delta) on step 200
|
||||
4 1.111 1.19442e-06
|
||||
6 0.997 7.69718e-07
|
||||
8 1.08 3.18383e-07
|
||||
10 1.111 1.47546e-06
|
||||
12 1.08 1.05056e-06
|
||||
14 0.960001 0
|
||||
18 0.957201 4.3433e-06
|
||||
31 104.52 0.000679358
|
||||
---------------- Step 200 ----- CPU = 6.9746 (sec) ----------------
|
||||
TotEng = -5338.7112 KinEng = 1098.7385 Temp = 273.1074
|
||||
PotEng = -6437.4497 E_bond = 18.0357 E_angle = 33.0096
|
||||
E_dihed = 16.7143 E_impro = 2.6629 E_vdwl = 691.5096
|
||||
E_coul = 26702.8332 E_long = -33902.2150 Press = -1518.9566
|
||||
---------------- Step 250 ----- CPU = 8.7706 (sec) ----------------
|
||||
TotEng = -5291.1132 KinEng = 1066.9455 Temp = 265.2048
|
||||
PotEng = -6358.0587 E_bond = 14.4150 E_angle = 39.3027
|
||||
E_dihed = 19.4558 E_impro = 3.0260 E_vdwl = 768.9177
|
||||
E_coul = 26703.6582 E_long = -33906.8341 Press = -21.1619
|
||||
SHAKE stats (type/ave/delta) on step 300
|
||||
4 1.111 6.90984e-07
|
||||
6 0.997 6.61302e-07
|
||||
8 1.08 4.62408e-07
|
||||
10 1.111 1.90648e-06
|
||||
12 1.08 4.71031e-07
|
||||
14 0.96 0
|
||||
18 0.957201 3.69234e-06
|
||||
31 104.52 0.000432059
|
||||
---------------- Step 300 ----- CPU = 10.5303 (sec) ----------------
|
||||
TotEng = -5255.1924 KinEng = 1134.9270 Temp = 282.1026
|
||||
PotEng = -6390.1194 E_bond = 14.5268 E_angle = 38.2726
|
||||
E_dihed = 19.1048 E_impro = 2.1050 E_vdwl = 704.1290
|
||||
E_coul = 26739.7823 E_long = -33908.0399 Press = -687.6630
|
||||
Loop time of 10.5303 on 1 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 8.07114 (76.6468)
|
||||
Bond time (%) = 0.0338049 (0.321025)
|
||||
Kspce time (%) = 1.23794 (11.756)
|
||||
Neigh time (%) = 0.980866 (9.3147)
|
||||
Comm time (%) = 0.0597322 (0.567241)
|
||||
Outpt time (%) = 0.00940299 (0.0892946)
|
||||
Other time (%) = 0.137415 (1.30495)
|
||||
|
||||
FFT time (% of Kspce) = 0.137229 (11.0852)
|
||||
FFT Gflps 3d (1d only) = 1.19883 1.84775
|
||||
|
||||
Nlocal: 2004 ave 2004 max 2004 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 11127 ave 11127 max 11127 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 707971 ave 707971 max 707971 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 707971
|
||||
Ave neighs/atom = 353.279
|
||||
Ave special neighs/atom = 2.34032
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
|
|
@ -0,0 +1,158 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
kspace_style pppm 0.0001
|
||||
|
||||
read_data data.peptide
|
||||
3 = max bonds/atom
|
||||
6 = max angles/atom
|
||||
14 = max dihedrals/atom
|
||||
1 = max impropers/atom
|
||||
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
||||
1 by 2 by 2 processor grid
|
||||
2004 atoms
|
||||
2004 velocities
|
||||
1365 bonds
|
||||
786 angles
|
||||
207 dihedrals
|
||||
12 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
7 = max # of 1-3 neighbors
|
||||
14 = max # of 1-4 neighbors
|
||||
18 = max # of special neighbors
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style multi
|
||||
thermo 50
|
||||
|
||||
fix 1 all nvt 275.0 275.0 100.0
|
||||
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
||||
19 = # of size 2 clusters
|
||||
6 = # of size 3 clusters
|
||||
3 = # of size 4 clusters
|
||||
640 = # of frozen angles
|
||||
|
||||
group peptide type <= 12
|
||||
84 atoms in group peptide
|
||||
dump 1 peptide atom 10 dump.peptide
|
||||
|
||||
compute bnd all property/local btype batom1 batom2
|
||||
dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
|
||||
|
||||
run 300
|
||||
PPPM initialization ...
|
||||
G vector = 0.268721
|
||||
grid = 15 15 15
|
||||
stencil order = 5
|
||||
RMS precision = 4.86052e-05
|
||||
brick FFT buffer size/proc = 4312 960 3696
|
||||
SHAKE stats (type/ave/delta) on step 0
|
||||
4 1.111 1.44264e-05
|
||||
6 0.996998 7.26967e-06
|
||||
8 1.08 1.32536e-05
|
||||
10 1.111 1.22749e-05
|
||||
12 1.08 1.11767e-05
|
||||
14 0.96 0
|
||||
18 0.957206 4.37979e-05
|
||||
31 104.519 0.00396029
|
||||
Memory usage per processor = 8.90402 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005
|
||||
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
|
||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762
|
||||
---------------- Step 50 ----- CPU = 0.5773 (sec) ----------------
|
||||
TotEng = -5249.2113 KinEng = 1131.3050 Temp = 281.2023
|
||||
PotEng = -6380.5163 E_bond = 12.2067 E_angle = 31.7209
|
||||
E_dihed = 18.8100 E_impro = 2.3598 E_vdwl = 658.0491
|
||||
E_coul = 26803.5868 E_long = -33907.2495 Press = -1336.8353
|
||||
SHAKE stats (type/ave/delta) on step 100
|
||||
4 1.111 1.6521e-06
|
||||
6 0.996999 2.31654e-06
|
||||
8 1.08 1.51568e-06
|
||||
10 1.111 1.39174e-06
|
||||
12 1.08 5.85504e-07
|
||||
14 0.959999 0
|
||||
18 0.9572 8.29238e-06
|
||||
31 104.52 0.000702966
|
||||
---------------- Step 100 ----- CPU = 1.1541 (sec) ----------------
|
||||
TotEng = -5275.3150 KinEng = 1068.4676 Temp = 265.5832
|
||||
PotEng = -6343.7827 E_bond = 14.4065 E_angle = 43.2073
|
||||
E_dihed = 15.2137 E_impro = 2.2954 E_vdwl = 707.1690
|
||||
E_coul = 26780.1086 E_long = -33906.1832 Press = -704.0727
|
||||
---------------- Step 150 ----- CPU = 1.7320 (sec) ----------------
|
||||
TotEng = -5332.6748 KinEng = 1078.3846 Temp = 268.0482
|
||||
PotEng = -6411.0594 E_bond = 17.2300 E_angle = 32.3882
|
||||
E_dihed = 15.0210 E_impro = 1.6123 E_vdwl = 736.4936
|
||||
E_coul = 26693.5174 E_long = -33907.3219 Press = -461.0897
|
||||
SHAKE stats (type/ave/delta) on step 200
|
||||
4 1.111 1.19442e-06
|
||||
6 0.997 7.69718e-07
|
||||
8 1.08 3.18383e-07
|
||||
10 1.111 1.47546e-06
|
||||
12 1.08 1.05056e-06
|
||||
14 0.960001 0
|
||||
18 0.957201 4.3433e-06
|
||||
31 104.52 0.000679358
|
||||
---------------- Step 200 ----- CPU = 2.3199 (sec) ----------------
|
||||
TotEng = -5338.7112 KinEng = 1098.7385 Temp = 273.1074
|
||||
PotEng = -6437.4497 E_bond = 18.0357 E_angle = 33.0096
|
||||
E_dihed = 16.7143 E_impro = 2.6629 E_vdwl = 691.5096
|
||||
E_coul = 26702.8332 E_long = -33902.2150 Press = -1518.9567
|
||||
---------------- Step 250 ----- CPU = 2.9145 (sec) ----------------
|
||||
TotEng = -5291.1131 KinEng = 1066.9455 Temp = 265.2048
|
||||
PotEng = -6358.0586 E_bond = 14.4150 E_angle = 39.3027
|
||||
E_dihed = 19.4558 E_impro = 3.0260 E_vdwl = 768.9177
|
||||
E_coul = 26703.6583 E_long = -33906.8341 Press = -21.1614
|
||||
SHAKE stats (type/ave/delta) on step 300
|
||||
4 1.111 6.90983e-07
|
||||
6 0.997 6.61301e-07
|
||||
8 1.08 4.62407e-07
|
||||
10 1.111 1.90648e-06
|
||||
12 1.08 4.71031e-07
|
||||
14 0.96 0
|
||||
18 0.957201 3.69234e-06
|
||||
31 104.52 0.000432059
|
||||
---------------- Step 300 ----- CPU = 3.5120 (sec) ----------------
|
||||
TotEng = -5255.1926 KinEng = 1134.9271 Temp = 282.1026
|
||||
PotEng = -6390.1196 E_bond = 14.5268 E_angle = 38.2726
|
||||
E_dihed = 19.1048 E_impro = 2.1050 E_vdwl = 704.1289
|
||||
E_coul = 26739.7821 E_long = -33908.0399 Press = -687.6640
|
||||
Loop time of 3.51268 on 4 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 1.95668 (55.7032)
|
||||
Bond time (%) = 0.00983447 (0.27997)
|
||||
Kspce time (%) = 0.72315 (20.5868)
|
||||
Neigh time (%) = 0.232158 (6.60912)
|
||||
Comm time (%) = 0.305034 (8.68378)
|
||||
Outpt time (%) = 0.0197847 (0.563236)
|
||||
Other time (%) = 0.266046 (7.57388)
|
||||
|
||||
FFT time (% of Kspce) = 0.192615 (26.6355)
|
||||
FFT Gflps 3d (1d only) = 0.854109 5.21854
|
||||
|
||||
Nlocal: 501 ave 514 max 485 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Nghost: 6561.25 ave 6588 max 6522 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
Neighs: 176993 ave 183217 max 167958 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 707971
|
||||
Ave neighs/atom = 353.279
|
||||
Ave special neighs/atom = 2.34032
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
|
|
@ -1,156 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
kspace_style pppm 0.0001
|
||||
|
||||
read_data data.peptide
|
||||
3 = max bonds/atom
|
||||
6 = max angles/atom
|
||||
14 = max dihedrals/atom
|
||||
1 = max impropers/atom
|
||||
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
||||
1 by 1 by 1 processor grid
|
||||
2004 atoms
|
||||
2004 velocities
|
||||
1365 bonds
|
||||
786 angles
|
||||
207 dihedrals
|
||||
12 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
7 = max # of 1-3 neighbors
|
||||
14 = max # of 1-4 neighbors
|
||||
18 = max # of special neighbors
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style multi
|
||||
thermo 50
|
||||
|
||||
fix 1 all nvt 275.0 275.0 100.0
|
||||
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
||||
19 = # of size 2 clusters
|
||||
6 = # of size 3 clusters
|
||||
3 = # of size 4 clusters
|
||||
640 = # of frozen angles
|
||||
|
||||
group peptide type <= 12
|
||||
84 atoms in group peptide
|
||||
dump 1 peptide atom 10 dump.peptide
|
||||
dump 2 peptide bond 300 dump.bond
|
||||
|
||||
run 300
|
||||
PPPM initialization ...
|
||||
G vector = 0.268721
|
||||
grid = 15 15 15
|
||||
stencil order = 5
|
||||
RMS precision = 4.86052e-05
|
||||
brick FFT buffer size/proc = 10648 3375 5808
|
||||
SHAKE stats (type/ave/delta) on step 0
|
||||
4 1.111 1.44264e-05
|
||||
6 0.996998 7.26967e-06
|
||||
8 1.08 1.32536e-05
|
||||
10 1.111 1.22749e-05
|
||||
12 1.08 1.11767e-05
|
||||
14 0.96 0
|
||||
18 0.957206 4.37979e-05
|
||||
31 104.519 0.00396029
|
||||
Memory usage per processor = 19.2806 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
|
||||
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
|
||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767
|
||||
---------------- Step 50 ----- CPU = 1.9084 (sec) ----------------
|
||||
TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752
|
||||
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
|
||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773
|
||||
E_coul = 26803.9885 E_long = -33907.2410 Press = -1331.7941
|
||||
SHAKE stats (type/ave/delta) on step 100
|
||||
4 1.111 7.80751e-07
|
||||
6 0.997 1.06201e-06
|
||||
8 1.08 6.20437e-07
|
||||
10 1.111 6.23402e-07
|
||||
12 1.08 2.68046e-07
|
||||
14 0.96 0
|
||||
18 0.957201 5.38003e-06
|
||||
31 104.52 0.000502302
|
||||
---------------- Step 100 ----- CPU = 3.8132 (sec) ----------------
|
||||
TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656
|
||||
PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429
|
||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
|
||||
E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625
|
||||
---------------- Step 150 ----- CPU = 5.7645 (sec) ----------------
|
||||
TotEng = -5287.2845 KinEng = 1098.6038 Temp = 273.0740
|
||||
PotEng = -6385.8884 E_bond = 17.4924 E_angle = 32.8594
|
||||
E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699
|
||||
E_coul = 26716.7972 E_long = -33906.8217 Press = -333.1793
|
||||
SHAKE stats (type/ave/delta) on step 200
|
||||
4 1.111 2.18836e-07
|
||||
6 0.997 1.50912e-07
|
||||
8 1.08 6.58565e-08
|
||||
10 1.111 5.56675e-07
|
||||
12 1.08 1.99343e-07
|
||||
14 0.96 0
|
||||
18 0.957201 3.59691e-06
|
||||
31 104.52 0.000388135
|
||||
---------------- Step 200 ----- CPU = 7.6254 (sec) ----------------
|
||||
TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487
|
||||
PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035
|
||||
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197
|
||||
E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4759
|
||||
---------------- Step 250 ----- CPU = 9.5790 (sec) ----------------
|
||||
TotEng = -5294.1810 KinEng = 1071.1657 Temp = 266.2538
|
||||
PotEng = -6365.3468 E_bond = 14.2024 E_angle = 39.1969
|
||||
E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297
|
||||
E_coul = 26713.2917 E_long = -33908.2610 Press = -187.7503
|
||||
SHAKE stats (type/ave/delta) on step 300
|
||||
4 1.111 3.78101e-06
|
||||
6 0.997001 3.5121e-06
|
||||
8 1.08 2.09172e-06
|
||||
10 1.111 5.64083e-06
|
||||
12 1.08 2.10195e-06
|
||||
14 0.96 0
|
||||
18 0.957202 7.62681e-06
|
||||
31 104.52 0.000805945
|
||||
---------------- Step 300 ----- CPU = 11.5293 (sec) ----------------
|
||||
TotEng = -5251.4412 KinEng = 1123.4657 Temp = 279.2537
|
||||
PotEng = -6374.9069 E_bond = 14.2235 E_angle = 38.4664
|
||||
E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5989
|
||||
E_coul = 26744.9563 E_long = -33908.6606 Press = -467.2646
|
||||
Loop time of 11.5293 on 1 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 8.87232 (76.9545)
|
||||
Bond time (%) = 0.0325627 (0.282434)
|
||||
Kspce time (%) = 1.23912 (10.7476)
|
||||
Neigh time (%) = 1.18853 (10.3088)
|
||||
Comm time (%) = 0.0631688 (0.547897)
|
||||
Outpt time (%) = 0.00623298 (0.054062)
|
||||
Other time (%) = 0.127376 (1.1048)
|
||||
|
||||
FFT time (% of Kspce) = 0.137515 (11.0978)
|
||||
FFT Gflps 3d (1d only) = 1.19633 1.84006
|
||||
|
||||
Nlocal: 2004 ave 2004 max 2004 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 11181 ave 11181 max 11181 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 708030 ave 708030 max 708030 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 708030
|
||||
Ave neighs/atom = 353.308
|
||||
Ave special neighs/atom = 2.34032
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
||||
|
|
@ -1,156 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
kspace_style pppm 0.0001
|
||||
|
||||
read_data data.peptide
|
||||
3 = max bonds/atom
|
||||
6 = max angles/atom
|
||||
14 = max dihedrals/atom
|
||||
1 = max impropers/atom
|
||||
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
||||
1 by 2 by 2 processor grid
|
||||
2004 atoms
|
||||
2004 velocities
|
||||
1365 bonds
|
||||
786 angles
|
||||
207 dihedrals
|
||||
12 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
7 = max # of 1-3 neighbors
|
||||
14 = max # of 1-4 neighbors
|
||||
18 = max # of special neighbors
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style multi
|
||||
thermo 50
|
||||
|
||||
fix 1 all nvt 275.0 275.0 100.0
|
||||
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
||||
19 = # of size 2 clusters
|
||||
6 = # of size 3 clusters
|
||||
3 = # of size 4 clusters
|
||||
640 = # of frozen angles
|
||||
|
||||
group peptide type <= 12
|
||||
84 atoms in group peptide
|
||||
dump 1 peptide atom 10 dump.peptide
|
||||
dump 2 peptide bond 300 dump.bond
|
||||
|
||||
run 300
|
||||
PPPM initialization ...
|
||||
G vector = 0.268721
|
||||
grid = 15 15 15
|
||||
stencil order = 5
|
||||
RMS precision = 4.86052e-05
|
||||
brick FFT buffer size/proc = 4312 960 3696
|
||||
SHAKE stats (type/ave/delta) on step 0
|
||||
4 1.111 1.44264e-05
|
||||
6 0.996998 7.26967e-06
|
||||
8 1.08 1.32536e-05
|
||||
10 1.111 1.22749e-05
|
||||
12 1.08 1.11767e-05
|
||||
14 0.96 0
|
||||
18 0.957206 4.37979e-05
|
||||
31 104.519 0.00396029
|
||||
Memory usage per processor = 8.58908 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
|
||||
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
|
||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767
|
||||
---------------- Step 50 ----- CPU = 0.6146 (sec) ----------------
|
||||
TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752
|
||||
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
|
||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773
|
||||
E_coul = 26803.9885 E_long = -33907.2410 Press = -1331.7941
|
||||
SHAKE stats (type/ave/delta) on step 100
|
||||
4 1.111 7.80751e-07
|
||||
6 0.997 1.06201e-06
|
||||
8 1.08 6.20437e-07
|
||||
10 1.111 6.23402e-07
|
||||
12 1.08 2.68046e-07
|
||||
14 0.96 0
|
||||
18 0.957201 5.38003e-06
|
||||
31 104.52 0.000502302
|
||||
---------------- Step 100 ----- CPU = 1.2202 (sec) ----------------
|
||||
TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656
|
||||
PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429
|
||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
|
||||
E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625
|
||||
---------------- Step 150 ----- CPU = 1.8389 (sec) ----------------
|
||||
TotEng = -5287.2845 KinEng = 1098.6039 Temp = 273.0740
|
||||
PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8594
|
||||
E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699
|
||||
E_coul = 26716.7972 E_long = -33906.8217 Press = -333.1793
|
||||
SHAKE stats (type/ave/delta) on step 200
|
||||
4 1.111 2.18836e-07
|
||||
6 0.997 1.50913e-07
|
||||
8 1.08 6.58567e-08
|
||||
10 1.111 5.56674e-07
|
||||
12 1.08 1.99344e-07
|
||||
14 0.96 0
|
||||
18 0.957201 3.59691e-06
|
||||
31 104.52 0.000388135
|
||||
---------------- Step 200 ----- CPU = 2.4447 (sec) ----------------
|
||||
TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487
|
||||
PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035
|
||||
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197
|
||||
E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4761
|
||||
---------------- Step 250 ----- CPU = 3.0652 (sec) ----------------
|
||||
TotEng = -5294.1811 KinEng = 1071.1657 Temp = 266.2538
|
||||
PotEng = -6365.3467 E_bond = 14.2024 E_angle = 39.1969
|
||||
E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297
|
||||
E_coul = 26713.2917 E_long = -33908.2610 Press = -187.7499
|
||||
SHAKE stats (type/ave/delta) on step 300
|
||||
4 1.111 3.78101e-06
|
||||
6 0.997001 3.51215e-06
|
||||
8 1.08 2.09172e-06
|
||||
10 1.111 5.64082e-06
|
||||
12 1.08 2.10195e-06
|
||||
14 0.96 0
|
||||
18 0.957202 7.62685e-06
|
||||
31 104.52 0.000805946
|
||||
---------------- Step 300 ----- CPU = 3.6872 (sec) ----------------
|
||||
TotEng = -5251.4403 KinEng = 1123.4658 Temp = 279.2538
|
||||
PotEng = -6374.9062 E_bond = 14.2235 E_angle = 38.4663
|
||||
E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5987
|
||||
E_coul = 26744.9572 E_long = -33908.6606 Press = -467.2532
|
||||
Loop time of 3.6879 on 4 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 2.11936 (57.4678)
|
||||
Bond time (%) = 0.00980383 (0.265838)
|
||||
Kspce time (%) = 0.720497 (19.5368)
|
||||
Neigh time (%) = 0.262099 (7.10698)
|
||||
Comm time (%) = 0.313489 (8.50047)
|
||||
Outpt time (%) = 0.0164149 (0.445101)
|
||||
Other time (%) = 0.246242 (6.67702)
|
||||
|
||||
FFT time (% of Kspce) = 0.231267 (32.0983)
|
||||
FFT Gflps 3d (1d only) = 0.711359 5.61816
|
||||
|
||||
Nlocal: 501 ave 508 max 490 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Nghost: 6586.25 ave 6628 max 6548 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 177008 ave 180557 max 170209 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 1 1
|
||||
|
||||
Total # of neighbors = 708030
|
||||
Ave neighs/atom = 353.308
|
||||
Ave special neighs/atom = 2.34032
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# small Peridynamic cylinder hit by projectile
|
||||
|
||||
units si
|
||||
|
|
@ -51,16 +51,16 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
500 4.2580877e+27 20212686 0 3.2762196e+08 -6.1343833e+14 1.3323008e-06
|
||||
600 5.5126512e+27 30861342 0 4.2884284e+08 8.9342863e+14 1.6138199e-06
|
||||
700 1.1807414e+28 23119941 0 8.7554687e+08 6.2323168e+14 2.0255833e-06
|
||||
800 1.2424839e+28 2407361.6 0 8.994088e+08 1.4692969e+14 2.6348959e-06
|
||||
900 1.2358395e+28 4532520.4 0 8.9673706e+08 3.720887e+13 3.2593627e-06
|
||||
1000 1.2341057e+28 3219932.8 0 8.9417277e+08 1.9021348e+14 3.8882369e-06
|
||||
Loop time of 64.4987 on 1 procs for 1000 steps with 3487 atoms
|
||||
800 1.2424839e+28 2407361.6 0 8.994088e+08 1.4692968e+14 2.6348959e-06
|
||||
900 1.2358395e+28 4532520.7 0 8.9673706e+08 3.7208874e+13 3.2593627e-06
|
||||
1000 1.2341057e+28 3219947.1 0 8.9417281e+08 1.9021413e+14 3.8882369e-06
|
||||
Loop time of 64.3734 on 1 procs for 1000 steps with 3487 atoms
|
||||
|
||||
Pair time (%) = 63.2714 (98.0971)
|
||||
Neigh time (%) = 0.869884 (1.34868)
|
||||
Comm time (%) = 0.00331855 (0.00514514)
|
||||
Outpt time (%) = 0.107562 (0.166766)
|
||||
Other time (%) = 0.246574 (0.382292)
|
||||
Pair time (%) = 63.2012 (98.1791)
|
||||
Neigh time (%) = 0.820201 (1.27413)
|
||||
Comm time (%) = 0.00327802 (0.00509219)
|
||||
Outpt time (%) = 0.104417 (0.162205)
|
||||
Other time (%) = 0.244302 (0.379507)
|
||||
|
||||
Nlocal: 3487 ave 3487 max 3487 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# small Peridynamic cylinder hit by projectile
|
||||
|
||||
units si
|
||||
|
|
@ -54,13 +54,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
800 1.2424839e+28 2407361.5 0 8.994088e+08 1.4692968e+14 2.6348959e-06
|
||||
900 1.2358395e+28 4532519.9 0 8.9673706e+08 3.7208852e+13 3.2593627e-06
|
||||
1000 1.2341057e+28 3219971.4 0 8.9417285e+08 1.902153e+14 3.8882369e-06
|
||||
Loop time of 18.287 on 4 procs for 1000 steps with 3487 atoms
|
||||
Loop time of 18.1889 on 4 procs for 1000 steps with 3487 atoms
|
||||
|
||||
Pair time (%) = 15.3433 (83.9031)
|
||||
Neigh time (%) = 0.207341 (1.13382)
|
||||
Comm time (%) = 2.49586 (13.6483)
|
||||
Outpt time (%) = 0.108145 (0.591376)
|
||||
Other time (%) = 0.132301 (0.72347)
|
||||
Pair time (%) = 15.4008 (84.6712)
|
||||
Neigh time (%) = 0.203607 (1.1194)
|
||||
Comm time (%) = 2.35745 (12.9609)
|
||||
Outpt time (%) = 0.105651 (0.580853)
|
||||
Other time (%) = 0.121435 (0.667631)
|
||||
|
||||
Nlocal: 871.75 ave 923 max 823 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
|
@ -68,10 +68,10 @@ Nghost: 1343.25 ave 1392 max 1292 min
|
|||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Neighs: 141785 ave 171378 max 115621 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
FullNghs: 291003 ave 303905 max 260820 min
|
||||
FullNghs: 291166 ave 304745 max 260820 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 1 2
|
||||
|
||||
Total # of neighbors = 1164011
|
||||
Ave neighs/atom = 333.814
|
||||
Total # of neighbors = 1164666
|
||||
Ave neighs/atom = 334.002
|
||||
Neighbor list builds = 46
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,140 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
boundary p p fm
|
||||
newton off
|
||||
communicate single vel yes
|
||||
|
||||
region reg block -10 10 -10 10 -0.5 16 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
||||
1 by 1 by 1 processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
||||
|
||||
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
||||
|
||||
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
||||
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
||||
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic yes
|
||||
|
||||
dump id all atom 1000 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 9.14886 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 0 -0 0 6600
|
||||
1000 402 779.98578 0 6600
|
||||
2000 402 1424.4252 0 6600
|
||||
3000 402 1425.0863 12.9927 6600
|
||||
4000 804 1724.8532 47.325647 6600
|
||||
5000 804 1598.6681 64.779741 6600
|
||||
6000 804 1364.8231 61.75911 6600
|
||||
7000 1206 1519.7287 69.028648 6600
|
||||
8000 1206 1409.6162 62.604955 6600
|
||||
9000 1206 1243.5289 52.989305 6600
|
||||
10000 1608 1403.0711 56.9465 6600
|
||||
11000 1608 1225.8111 52.938639 6600
|
||||
12000 1608 1180.1935 40.544973 6600
|
||||
13000 2010 1328.8958 49.216222 6600
|
||||
14000 2010 1178.4104 44.431482 6600
|
||||
15000 2010 998.18775 45.388975 6600
|
||||
16000 2412 1050.7228 44.704814 6600
|
||||
17000 2412 1025.5915 40.030825 6600
|
||||
18000 2412 919.51551 36.650545 6600
|
||||
19000 2814 1006.5829 41.592546 6600
|
||||
20000 2814 964.34863 40.248622 6600
|
||||
21000 2814 755.00069 47.423444 6600
|
||||
22000 2814 516.03089 37.374261 6600
|
||||
23000 3000 412.07349 38.529474 6600
|
||||
24000 3000 352.98971 25.413823 6600
|
||||
25000 3000 224.4892 26.293648 6600
|
||||
Loop time of 16.4411 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 10.0191 (60.9391)
|
||||
Neigh time (%) = 1.58554 (9.64374)
|
||||
Comm time (%) = 0.336891 (2.04908)
|
||||
Outpt time (%) = 0.072582 (0.441467)
|
||||
Other time (%) = 4.42704 (26.9266)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 675 ave 675 max 675 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13593 ave 13593 max 13593 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13593
|
||||
Ave neighs/atom = 4.531
|
||||
Neighbor list builds = 1154
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Memory usage per processor = 9.91094 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
25000 3000 224.4892 26.293648 6600
|
||||
26000 3000 109.26365 18.701584 6600
|
||||
27000 3000 105.11897 12.063416 6600
|
||||
28000 3000 184.91344 10.98296 6600
|
||||
29000 3000 297.3293 13.247594 6600
|
||||
30000 3000 470.52936 16.158596 6600
|
||||
31000 3000 679.00541 23.059875 6600
|
||||
32000 3000 930.87174 27.785348 6600
|
||||
33000 3000 1335.2762 36.678555 6600
|
||||
34000 3000 1757.0303 41.554334 6600
|
||||
35000 3000 2279.8561 52.203628 6600
|
||||
36000 3000 2916.5804 59.514974 6600
|
||||
37000 3000 3520.1004 65.363759 6600
|
||||
38000 3000 4240.5237 74.969118 6600
|
||||
39000 3000 5064.0821 78.067916 6600
|
||||
40000 3000 5827.5787 100.77169 6600
|
||||
41000 3000 6790.2326 112.89539 6600
|
||||
42000 3000 7867.015 119.80944 6600
|
||||
43000 3000 8898.1328 123.18993 6600
|
||||
44000 3000 9963.0265 140.481 6600
|
||||
45000 3000 11240.984 167.23621 6600
|
||||
46000 3000 12461.112 171.90559 6600
|
||||
47000 3000 13796.683 185.03283 6600
|
||||
48000 3000 15197.085 209.71877 6600
|
||||
49000 3000 16699.196 221.86029 6600
|
||||
50000 3000 18215.728 216.18732 6600
|
||||
Loop time of 32.2512 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 21.9871 (68.1745)
|
||||
Neigh time (%) = 2.34306 (7.26503)
|
||||
Comm time (%) = 0.715272 (2.21782)
|
||||
Outpt time (%) = 0.118213 (0.366539)
|
||||
Other time (%) = 7.08756 (21.9761)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 751 ave 751 max 751 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 14038 ave 14038 max 14038 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 14038
|
||||
Ave neighs/atom = 4.67933
|
||||
Neighbor list builds = 802
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,140 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
boundary p p fm
|
||||
newton off
|
||||
communicate single vel yes
|
||||
|
||||
region reg block -10 10 -10 10 -0.5 16 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
||||
2 by 2 by 1 processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
||||
|
||||
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
||||
|
||||
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
||||
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
||||
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic yes
|
||||
|
||||
dump id all atom 1000 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 9.02398 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 0 -0 0 6600
|
||||
1000 402 779.98578 0 6600
|
||||
2000 402 1424.4252 0 6600
|
||||
3000 402 1425.0863 12.9927 6600
|
||||
4000 804 1724.8627 47.36161 6600
|
||||
5000 804 1599.9516 63.808734 6600
|
||||
6000 804 1359.1774 63.495338 6600
|
||||
7000 1206 1532.7896 68.602762 6600
|
||||
8000 1206 1403.019 62.696462 6600
|
||||
9000 1206 1246.5766 52.235655 6600
|
||||
10000 1608 1384.2206 51.017669 6600
|
||||
11000 1608 1247.6415 50.760042 6600
|
||||
12000 1608 1195.7464 41.478899 6600
|
||||
13000 2010 1319.9158 53.65564 6600
|
||||
14000 2010 1195.3567 44.039046 6600
|
||||
15000 2010 978.10764 39.976633 6600
|
||||
16000 2412 1050.2028 45.306777 6600
|
||||
17000 2412 1042.2556 39.814723 6600
|
||||
18000 2412 894.58742 40.161025 6600
|
||||
19000 2814 1009.3277 35.382235 6600
|
||||
20000 2814 959.77476 43.212143 6600
|
||||
21000 2814 757.47849 39.534175 6600
|
||||
22000 2814 516.06689 40.398841 6600
|
||||
23000 3000 425.8695 34.108574 6600
|
||||
24000 3000 364.2896 21.08092 6600
|
||||
25000 3000 233.88996 22.425122 6600
|
||||
Loop time of 11.8692 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 2.89043 (24.3523)
|
||||
Neigh time (%) = 0.429167 (3.6158)
|
||||
Comm time (%) = 4.96078 (41.7952)
|
||||
Outpt time (%) = 0.0948666 (0.799264)
|
||||
Other time (%) = 3.494 (29.4374)
|
||||
|
||||
Nlocal: 750 ave 756 max 739 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Nghost: 393.25 ave 396 max 391 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 3579.5 ave 3599 max 3555 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 14318
|
||||
Ave neighs/atom = 4.77267
|
||||
Neighbor list builds = 1152
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Memory usage per processor = 9.68015 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
25000 3000 233.88996 22.425122 6600
|
||||
26000 3000 95.798714 17.862426 6600
|
||||
27000 3000 89.20664 12.04109 6600
|
||||
28000 3000 153.95767 10.639392 6600
|
||||
29000 3000 259.61171 11.359565 6600
|
||||
30000 3000 405.29433 16.92367 6600
|
||||
31000 3000 593.74006 20.533913 6600
|
||||
32000 3000 849.78176 26.221939 6600
|
||||
33000 3000 1207.1697 29.651312 6600
|
||||
34000 3000 1640.0393 44.321538 6600
|
||||
35000 3000 2184.3996 50.654217 6600
|
||||
36000 3000 2748.733 57.776259 6600
|
||||
37000 3000 3431.8372 72.462448 6600
|
||||
38000 3000 4208.2247 81.621985 6600
|
||||
39000 3000 5037.035 87.875437 6600
|
||||
40000 3000 5968.7679 102.80889 6600
|
||||
41000 3000 6988.042 127.50415 6600
|
||||
42000 3000 8046.5759 128.6489 6600
|
||||
43000 3000 9218.0921 138.30481 6600
|
||||
44000 3000 10406.603 149.42698 6600
|
||||
45000 3000 11720.813 177.18618 6600
|
||||
46000 3000 13072.246 188.23186 6600
|
||||
47000 3000 14497.861 194.91929 6600
|
||||
48000 3000 16005.838 231.43677 6600
|
||||
49000 3000 17686.896 235.61473 6600
|
||||
50000 3000 19398.978 258.59144 6600
|
||||
Loop time of 17.7707 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 6.27581 (35.3155)
|
||||
Neigh time (%) = 0.622012 (3.50021)
|
||||
Comm time (%) = 6.27691 (35.3217)
|
||||
Outpt time (%) = 0.142299 (0.800749)
|
||||
Other time (%) = 4.45368 (25.0619)
|
||||
|
||||
Nlocal: 750 ave 757 max 743 min
|
||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||
Nghost: 400.5 ave 408 max 393 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 3755 ave 3821 max 3701 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 15020
|
||||
Ave neighs/atom = 5.00667
|
||||
Neighbor list builds = 811
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,10 +1,11 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style granular
|
||||
boundary f fm p
|
||||
newton off
|
||||
communicate single vel yes
|
||||
|
||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||
create_box 1 reg
|
||||
|
|
@ -43,7 +44,7 @@ compute_modify thermo_temp dynamic yes
|
|||
|
||||
dump id all atom 250 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 3.12551 Mbytes
|
||||
Memory usage per processor = 9.26717 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 224 185.87695 0 5000
|
||||
|
|
@ -55,38 +56,38 @@ Step Atoms KinEng 1 Volume
|
|||
7000 672 1846.4596 67.352592 5000
|
||||
8000 672 1814.3429 92.898167 5000
|
||||
9000 672 1662.3648 111.88801 5000
|
||||
10000 896 1655.1685 91.582481 5000
|
||||
11000 896 1548.9965 69.469111 5000
|
||||
12000 896 1479.7629 70.572203 5000
|
||||
13000 1000 1465.2011 63.096293 5000
|
||||
14000 1000 1382.7756 55.700126 5000
|
||||
15000 1000 1129.5018 59.325005 5000
|
||||
16000 1000 780.39381 51.722229 5000
|
||||
17000 1000 458.39702 39.102301 5000
|
||||
18000 1000 325.65355 33.121893 5000
|
||||
19000 1000 153.28819 28.503721 5000
|
||||
20000 1000 38.866588 18.969909 5000
|
||||
21000 1000 21.899726 11.381564 5000
|
||||
22000 1000 17.395375 7.9553641 5000
|
||||
23000 1000 14.942624 5.4712014 5000
|
||||
24000 1000 14.298296 3.7004021 5000
|
||||
25000 1000 10.908914 2.5500866 5000
|
||||
Loop time of 5.53212 on 1 procs for 25000 steps with 1000 atoms
|
||||
10000 896 1655.1664 91.582952 5000
|
||||
11000 896 1550.2423 70.438544 5000
|
||||
12000 896 1488.1978 65.021653 5000
|
||||
13000 1000 1482.2858 69.55715 5000
|
||||
14000 1000 1355.7496 55.162745 5000
|
||||
15000 1000 1137.9735 56.730082 5000
|
||||
16000 1000 778.31206 50.833407 5000
|
||||
17000 1000 460.23433 41.153574 5000
|
||||
18000 1000 332.84841 29.77631 5000
|
||||
19000 1000 145.02651 27.327555 5000
|
||||
20000 1000 41.913445 19.800906 5000
|
||||
21000 1000 20.443051 12.249147 5000
|
||||
22000 1000 15.845191 9.3147926 5000
|
||||
23000 1000 13.747307 6.6221816 5000
|
||||
24000 1000 12.729284 4.9740484 5000
|
||||
25000 1000 9.7364787 3.6669868 5000
|
||||
Loop time of 5.29955 on 1 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Pair time (%) = 2.54339 (45.975)
|
||||
Neigh time (%) = 0.470059 (8.49692)
|
||||
Comm time (%) = 0.019624 (0.354729)
|
||||
Outpt time (%) = 0.125119 (2.26168)
|
||||
Other time (%) = 2.37392 (42.9116)
|
||||
Pair time (%) = 2.42585 (45.7747)
|
||||
Neigh time (%) = 0.443626 (8.37101)
|
||||
Comm time (%) = 0.0203276 (0.383571)
|
||||
Outpt time (%) = 0.124462 (2.34854)
|
||||
Other time (%) = 2.28528 (43.1222)
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2345 ave 2345 max 2345 min
|
||||
Neighs: 2371 ave 2371 max 2371 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2345
|
||||
Ave neighs/atom = 2.345
|
||||
Neighbor list builds = 2003
|
||||
Total # of neighbors = 2371
|
||||
Ave neighs/atom = 2.371
|
||||
Neighbor list builds = 2038
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,10 +1,11 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style granular
|
||||
boundary f fm p
|
||||
newton off
|
||||
communicate single vel yes
|
||||
|
||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||
create_box 1 reg
|
||||
|
|
@ -43,7 +44,7 @@ compute_modify thermo_temp dynamic yes
|
|||
|
||||
dump id all atom 250 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 3.09867 Mbytes
|
||||
Memory usage per processor = 9.24033 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 224 185.87695 0 5000
|
||||
|
|
@ -54,39 +55,39 @@ Step Atoms KinEng 1 Volume
|
|||
6000 448 1766.5136 41.192729 5000
|
||||
7000 672 1846.4596 67.352592 5000
|
||||
8000 672 1814.3429 92.898167 5000
|
||||
9000 672 1662.3648 111.88799 5000
|
||||
10000 896 1655.125 91.578709 5000
|
||||
11000 896 1546.5099 68.353546 5000
|
||||
12000 896 1488.3206 63.093653 5000
|
||||
13000 1000 1472.7884 63.264895 5000
|
||||
14000 1000 1350.9929 58.866496 5000
|
||||
15000 1000 1126.2091 53.39001 5000
|
||||
16000 1000 775.19591 47.163663 5000
|
||||
17000 1000 462.54742 36.374865 5000
|
||||
18000 1000 322.60937 33.031626 5000
|
||||
19000 1000 160.04046 26.257897 5000
|
||||
20000 1000 40.072577 19.856191 5000
|
||||
21000 1000 22.672764 12.438808 5000
|
||||
22000 1000 19.836445 8.3560791 5000
|
||||
23000 1000 17.306905 5.9793834 5000
|
||||
24000 1000 11.279762 4.4282943 5000
|
||||
25000 1000 7.9522912 3.0106259 5000
|
||||
Loop time of 8.44638 on 4 procs for 25000 steps with 1000 atoms
|
||||
9000 672 1662.3648 111.88801 5000
|
||||
10000 896 1655.1664 91.582951 5000
|
||||
11000 896 1550.2472 70.43916 5000
|
||||
12000 896 1486.6001 65.153062 5000
|
||||
13000 1000 1476.4232 71.426666 5000
|
||||
14000 1000 1349.7768 53.749226 5000
|
||||
15000 1000 1107.954 60.40274 5000
|
||||
16000 1000 774.48863 54.712077 5000
|
||||
17000 1000 441.06089 41.934396 5000
|
||||
18000 1000 325.90138 28.773792 5000
|
||||
19000 1000 150.83424 30.229981 5000
|
||||
20000 1000 34.992857 16.39147 5000
|
||||
21000 1000 22.700146 10.795777 5000
|
||||
22000 1000 17.092041 8.5901648 5000
|
||||
23000 1000 12.187351 6.5022377 5000
|
||||
24000 1000 9.5515285 4.4264435 5000
|
||||
25000 1000 8.5321058 4.1425938 5000
|
||||
Loop time of 8.8686 on 4 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Pair time (%) = 0.759726 (8.99469)
|
||||
Neigh time (%) = 0.143218 (1.69562)
|
||||
Comm time (%) = 3.36017 (39.7824)
|
||||
Outpt time (%) = 0.144625 (1.71227)
|
||||
Other time (%) = 4.03864 (47.815)
|
||||
Pair time (%) = 0.718676 (8.1036)
|
||||
Neigh time (%) = 0.13757 (1.55121)
|
||||
Comm time (%) = 3.86459 (43.5761)
|
||||
Outpt time (%) = 0.146688 (1.65402)
|
||||
Other time (%) = 4.00107 (45.115)
|
||||
|
||||
Nlocal: 250 ave 506 max 0 min
|
||||
Nlocal: 250 ave 503 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 6.5 ave 14 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 596.75 ave 1220 max 0 min
|
||||
Nghost: 5.25 ave 11 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 598.5 ave 1221 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2387
|
||||
Ave neighs/atom = 2.387
|
||||
Neighbor list builds = 2012
|
||||
Total # of neighbors = 2394
|
||||
Ave neighs/atom = 2.394
|
||||
Neighbor list builds = 2033
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,139 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
boundary p p fm
|
||||
newton off
|
||||
|
||||
region reg block -10 10 -10 10 -0.5 16 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
||||
1 by 1 by 1 processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
||||
|
||||
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
||||
|
||||
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
||||
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
||||
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic yes
|
||||
|
||||
dump id all atom 1000 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 3.27422 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 0 -0 0 6600
|
||||
1000 402 779.98578 0 6600
|
||||
2000 402 1424.4252 0 6600
|
||||
3000 402 1425.0863 12.9927 6600
|
||||
4000 804 1724.8532 47.325647 6600
|
||||
5000 804 1598.6681 64.779741 6600
|
||||
6000 804 1364.8231 61.75911 6600
|
||||
7000 1206 1519.7287 69.028648 6600
|
||||
8000 1206 1409.6162 62.604955 6600
|
||||
9000 1206 1243.5289 52.989304 6600
|
||||
10000 1608 1403.0715 56.947496 6600
|
||||
11000 1608 1225.5051 53.148098 6600
|
||||
12000 1608 1177.2277 39.979685 6600
|
||||
13000 2010 1311.8646 51.558467 6600
|
||||
14000 2010 1185.4133 41.378592 6600
|
||||
15000 2010 1011.191 43.692162 6600
|
||||
16000 2412 1032.6584 39.553223 6600
|
||||
17000 2412 1033.4355 38.945322 6600
|
||||
18000 2412 901.12007 39.188057 6600
|
||||
19000 2814 1011.9993 39.947989 6600
|
||||
20000 2814 947.9512 42.721247 6600
|
||||
21000 2814 765.21528 44.2837 6600
|
||||
22000 2814 525.72722 40.447908 6600
|
||||
23000 3000 441.40926 35.36385 6600
|
||||
24000 3000 364.74917 21.143658 6600
|
||||
25000 3000 226.43958 23.004948 6600
|
||||
Loop time of 17.1158 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 10.4587 (61.1052)
|
||||
Neigh time (%) = 1.74633 (10.203)
|
||||
Comm time (%) = 0.360057 (2.10365)
|
||||
Outpt time (%) = 0.0723612 (0.422773)
|
||||
Other time (%) = 4.47842 (26.1654)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 675 ave 675 max 675 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13621 ave 13621 max 13621 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13621
|
||||
Ave neighs/atom = 4.54033
|
||||
Neighbor list builds = 1154
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Memory usage per processor = 9.91158 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
25000 3000 226.43958 23.004948 6600
|
||||
26000 3000 103.0702 17.682073 6600
|
||||
27000 3000 95.394405 11.949986 6600
|
||||
28000 3000 172.26025 12.011498 6600
|
||||
29000 3000 297.64398 13.417128 6600
|
||||
30000 3000 457.07299 16.932675 6600
|
||||
31000 3000 664.70728 23.266708 6600
|
||||
32000 3000 948.6645 30.928321 6600
|
||||
33000 3000 1273.5422 34.429485 6600
|
||||
34000 3000 1646.8998 41.345835 6600
|
||||
35000 3000 2104.7359 44.292196 6600
|
||||
36000 3000 2626.0464 54.944189 6600
|
||||
37000 3000 3249.526 69.167279 6600
|
||||
38000 3000 3952.1184 71.112428 6600
|
||||
39000 3000 4701.9123 87.404535 6600
|
||||
40000 3000 5466.3798 94.072063 6600
|
||||
41000 3000 6287.0047 104.38137 6600
|
||||
42000 3000 7265.3533 114.14633 6600
|
||||
43000 3000 8282.7127 127.70737 6600
|
||||
44000 3000 9296.7101 140.77118 6600
|
||||
45000 3000 10314.529 141.66143 6600
|
||||
46000 3000 11565.234 161.47359 6600
|
||||
47000 3000 12741.958 171.18404 6600
|
||||
48000 3000 14065.725 190.17293 6600
|
||||
49000 3000 15484.049 207.26412 6600
|
||||
50000 3000 16936.074 211.47138 6600
|
||||
Loop time of 33.3899 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 22.696 (67.9725)
|
||||
Neigh time (%) = 2.63325 (7.88636)
|
||||
Comm time (%) = 0.77809 (2.33031)
|
||||
Outpt time (%) = 0.118134 (0.3538)
|
||||
Other time (%) = 7.16447 (21.457)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 760 ave 760 max 760 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13990 ave 13990 max 13990 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13990
|
||||
Ave neighs/atom = 4.66333
|
||||
Neighbor list builds = 802
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,139 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
boundary p p fm
|
||||
newton off
|
||||
|
||||
region reg block -10 10 -10 10 -0.5 16 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
||||
2 by 2 by 1 processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
||||
|
||||
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
||||
|
||||
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
||||
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
||||
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic yes
|
||||
|
||||
dump id all atom 1000 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 3.14935 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 0 -0 0 6600
|
||||
1000 402 779.98578 0 6600
|
||||
2000 402 1424.4252 0 6600
|
||||
3000 402 1425.0863 12.9927 6600
|
||||
4000 804 1724.8627 47.36161 6600
|
||||
5000 804 1599.9516 63.808734 6600
|
||||
6000 804 1359.1774 63.495338 6600
|
||||
7000 1206 1532.7896 68.602762 6600
|
||||
8000 1206 1403.019 62.696462 6600
|
||||
9000 1206 1246.5766 52.235655 6600
|
||||
10000 1608 1384.2625 50.982242 6600
|
||||
11000 1608 1243.1052 51.141884 6600
|
||||
12000 1608 1195.3028 40.935179 6600
|
||||
13000 2010 1328.4985 50.722781 6600
|
||||
14000 2010 1198.4098 45.628483 6600
|
||||
15000 2010 997.57313 41.390864 6600
|
||||
16000 2412 1037.0841 43.223404 6600
|
||||
17000 2412 1018.8984 38.835381 6600
|
||||
18000 2412 930.69902 35.880622 6600
|
||||
19000 2814 1007.138 37.703169 6600
|
||||
20000 2814 967.57176 41.267685 6600
|
||||
21000 2814 772.7741 44.763252 6600
|
||||
22000 2814 525.78939 38.98055 6600
|
||||
23000 3000 429.75161 34.235783 6600
|
||||
24000 3000 364.4473 21.966186 6600
|
||||
25000 3000 218.90078 24.596278 6600
|
||||
Loop time of 12.4018 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 2.93148 (23.6375)
|
||||
Neigh time (%) = 0.440789 (3.55422)
|
||||
Comm time (%) = 5.24973 (42.3302)
|
||||
Outpt time (%) = 0.0958874 (0.773171)
|
||||
Other time (%) = 3.68395 (29.7049)
|
||||
|
||||
Nlocal: 750 ave 757 max 742 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Nghost: 389.75 ave 396 max 382 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Neighs: 3579 ave 3625 max 3541 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 14316
|
||||
Ave neighs/atom = 4.772
|
||||
Neighbor list builds = 1152
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Memory usage per processor = 9.68014 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
25000 3000 218.90078 24.596278 6600
|
||||
26000 3000 108.47989 19.098297 6600
|
||||
27000 3000 95.772626 12.451488 6600
|
||||
28000 3000 168.56408 11.2661 6600
|
||||
29000 3000 266.55027 12.736385 6600
|
||||
30000 3000 429.91963 16.099577 6600
|
||||
31000 3000 653.50177 20.833152 6600
|
||||
32000 3000 941.4538 27.486019 6600
|
||||
33000 3000 1287.1593 35.913238 6600
|
||||
34000 3000 1705.1323 44.1634 6600
|
||||
35000 3000 2274.278 50.268183 6600
|
||||
36000 3000 2864.078 55.78932 6600
|
||||
37000 3000 3565.6924 69.196132 6600
|
||||
38000 3000 4360.8456 82.984183 6600
|
||||
39000 3000 5227.4355 101.09226 6600
|
||||
40000 3000 6138.5626 102.21419 6600
|
||||
41000 3000 7143.2929 117.41759 6600
|
||||
42000 3000 8246.8072 123.70515 6600
|
||||
43000 3000 9409.9225 134.14761 6600
|
||||
44000 3000 10593.288 157.7653 6600
|
||||
45000 3000 12018.948 178.91396 6600
|
||||
46000 3000 13410.044 196.8436 6600
|
||||
47000 3000 14750.988 191.71558 6600
|
||||
48000 3000 16088.89 203.0547 6600
|
||||
49000 3000 17512.26 218.17825 6600
|
||||
50000 3000 18836.338 213.33912 6600
|
||||
Loop time of 17.9768 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 6.41246 (35.6707)
|
||||
Neigh time (%) = 0.669206 (3.72261)
|
||||
Comm time (%) = 6.30764 (35.0876)
|
||||
Outpt time (%) = 0.143959 (0.800805)
|
||||
Other time (%) = 4.44356 (24.7183)
|
||||
|
||||
Nlocal: 750 ave 757 max 747 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
Nghost: 408.5 ave 414 max 402 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Neighs: 3665.75 ave 3717 max 3597 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 14663
|
||||
Ave neighs/atom = 4.88767
|
||||
Neighbor list builds = 821
|
||||
Dangerous builds = 0
|
||||
|
|
@ -8,6 +8,7 @@ units metal
|
|||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# temperature
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
Processor partition = 0
|
||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||
# events occur when a neighboring atom diffuses to the vacant site
|
||||
|
|
@ -10,6 +10,7 @@ units metal
|
|||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# temperature
|
||||
|
||||
|
|
@ -175,13 +176,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
|
||||
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
|
||||
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
|
||||
Loop time of 3.65695 on 1 procs for 1000 steps with 511 atoms
|
||||
Loop time of 3.67204 on 1 procs for 1000 steps with 511 atoms
|
||||
|
||||
Pair time (%) = 3.57688 (97.8106)
|
||||
Neigh time (%) = 0.0335674 (0.917908)
|
||||
Comm time (%) = 0.0134113 (0.366734)
|
||||
Outpt time (%) = 0.00141048 (0.03857)
|
||||
Other time (%) = 0.0316765 (0.866201)
|
||||
Pair time (%) = 3.59178 (97.8143)
|
||||
Neigh time (%) = 0.0338798 (0.922641)
|
||||
Comm time (%) = 0.0136545 (0.37185)
|
||||
Outpt time (%) = 0.00128222 (0.0349183)
|
||||
Other time (%) = 0.0314431 (0.856285)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -225,7 +226,7 @@ Step Temp PotEng pe Press press
|
|||
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
|
||||
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
|
||||
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
|
||||
Loop time of 0.0639949 on 1 procs for 16 steps with 511 atoms
|
||||
Loop time of 0.0638092 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
|
||||
|
|
@ -239,7 +240,7 @@ Step Temp PotEng pe Press press
|
|||
1080 1792.3544 -2097.1618 -2097.1618 14309.055 -14309.055
|
||||
1090 1787.6848 -2096.3554 -2096.3554 14061.798 -14061.798
|
||||
1100 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127
|
||||
Loop time of 0.388854 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.390969 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127
|
||||
|
|
@ -253,13 +254,13 @@ Step Temp PotEng pe Press press
|
|||
1080 1795.8021 -2095.3953 -2095.3953 13878.071 -13878.071
|
||||
1090 1710.2662 -2089.697 -2089.697 13899.894 -13899.894
|
||||
1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
|
||||
Loop time of 0.398152 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.400314 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
|
||||
1110 1696.7285 -2212.4064 -2212.4064 8203.6189 -8203.6189
|
||||
1117 1696.7285 -2213.2842 -2213.2842 8266.0136 -8266.0136
|
||||
Loop time of 0.0648141 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.064594 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
|
||||
|
|
@ -273,13 +274,13 @@ Step Temp PotEng pe Press press
|
|||
1180 1739.5165 -2090.7661 -2090.7661 13693.388 -13693.388
|
||||
1190 1711.224 -2088.8155 -2088.8155 13882.49 -13882.49
|
||||
1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
|
||||
Loop time of 0.399596 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.404826 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
|
||||
1210 1778.0053 -2212.3239 -2212.3239 8807.1694 -8807.1694
|
||||
1218 1778.0053 -2213.2735 -2213.2735 8813.78 -8813.78
|
||||
Loop time of 0.065824 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.066108 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
|
||||
|
|
@ -293,13 +294,13 @@ Step Temp PotEng pe Press press
|
|||
1280 1771.4829 -2091.9782 -2091.9782 14430.768 -14430.768
|
||||
1290 1723.9273 -2088.801 -2088.801 14643.101 -14643.101
|
||||
1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
|
||||
Loop time of 0.402412 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.403937 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
|
||||
1310 1738.2655 -2212.8963 -2212.8963 8522.9036 -8522.9036
|
||||
1316 1738.2655 -2213.2792 -2213.2792 8548.5732 -8548.5732
|
||||
Loop time of 0.071739 on 1 procs for 16 steps with 511 atoms
|
||||
Loop time of 0.071394 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
|
||||
|
|
@ -313,7 +314,7 @@ Step Temp PotEng pe Press press
|
|||
1380 1819.7701 -2089.824 -2089.824 13939.213 -13939.213
|
||||
1390 1827.6756 -2091.6671 -2091.6671 13611.095 -13611.095
|
||||
1400 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298
|
||||
Loop time of 0.403412 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.404973 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298
|
||||
|
|
@ -327,13 +328,13 @@ Step Temp PotEng pe Press press
|
|||
1380 1822.3752 -2092.4426 -2092.4426 12525.854 -12525.854
|
||||
1390 1748.0827 -2087.4812 -2087.4812 13250.131 -13250.131
|
||||
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
|
||||
Loop time of 0.400573 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.402766 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
|
||||
1410 1739.7653 -2212.6249 -2212.6249 8517.0184 -8517.0184
|
||||
1417 1739.7653 -2213.3036 -2213.3036 8561.7313 -8561.7313
|
||||
Loop time of 0.0668271 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.06655 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
|
||||
|
|
@ -347,13 +348,13 @@ Step Temp PotEng pe Press press
|
|||
1480 1810.9903 -2090.9491 -2090.9491 13536.767 -13536.767
|
||||
1490 1736.1495 -2085.9774 -2085.9774 12695.659 -12695.659
|
||||
1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766
|
||||
Loop time of 0.403499 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.405806 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766
|
||||
1510 1715.4419 -2212.5357 -2212.5357 8344.2836 -8344.2836
|
||||
1518 1715.4419 -2213.3101 -2213.3101 8394.9665 -8394.9665
|
||||
Loop time of 0.0830479 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.0827789 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1715.4419 -2093.2259 -2093.2259 11725.795 -11725.795
|
||||
|
|
@ -367,13 +368,13 @@ Step Temp PotEng pe Press press
|
|||
1580 1794.2163 -2096.786 -2096.786 13256.174 -13256.174
|
||||
1590 1760.5244 -2094.4825 -2094.4825 13610.48 -13610.48
|
||||
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
|
||||
Loop time of 0.398524 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.40009 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
|
||||
1610 1698.3462 -2212.8887 -2212.8887 8236.3872 -8236.3872
|
||||
1616 1698.3462 -2213.2873 -2213.2873 8276.0418 -8276.0418
|
||||
Loop time of 0.0689089 on 1 procs for 16 steps with 511 atoms
|
||||
Loop time of 0.0686421 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
|
||||
|
|
@ -387,7 +388,7 @@ Step Temp PotEng pe Press press
|
|||
1680 1725.0357 -2080.8346 -2080.8346 13768.898 -13768.898
|
||||
1690 1794.9427 -2080.4549 -2080.4549 13579.682 -13579.682
|
||||
1700 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504
|
||||
Loop time of 0.407612 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408814 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504
|
||||
|
|
@ -401,13 +402,13 @@ Step Temp PotEng pe Press press
|
|||
1680 1717.2748 -2075.3956 -2075.3956 11134.191 -11134.191
|
||||
1690 1723.4676 -2075.7397 -2075.7397 12011.752 -12011.752
|
||||
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
|
||||
Loop time of 0.403156 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.405423 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
|
||||
1710 1850.0865 -2212.4101 -2212.4101 9248.5453 -9248.5453
|
||||
1718 1850.0865 -2213.2785 -2213.2785 9316.2958 -9316.2958
|
||||
Loop time of 0.082258 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.0821271 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
|
||||
|
|
@ -421,13 +422,13 @@ Step Temp PotEng pe Press press
|
|||
1780 1751.4218 -2078.025 -2078.025 11713.295 -11713.295
|
||||
1790 1789.5873 -2080.5702 -2080.5702 12213.229 -12213.229
|
||||
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
|
||||
Loop time of 0.405047 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407217 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
|
||||
1810 1827.9099 -2212.7624 -2212.7624 9118.5814 -9118.5814
|
||||
1817 1827.9099 -2213.2724 -2213.2724 9160.8386 -9160.8386
|
||||
Loop time of 0.0791469 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0788598 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
|
||||
|
|
@ -441,13 +442,13 @@ Step Temp PotEng pe Press press
|
|||
1880 1774.7288 -2079.9517 -2079.9517 13102.495 -13102.495
|
||||
1890 1849.9769 -2084.9439 -2084.9439 13561.952 -13561.952
|
||||
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
|
||||
Loop time of 0.40072 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.402589 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
|
||||
1910 1844.9642 -2212.7113 -2212.7113 9242.8274 -9242.8274
|
||||
1918 1844.9642 -2213.2983 -2213.2983 9290.5862 -9290.5862
|
||||
Loop time of 0.083997 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.0837719 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
|
||||
|
|
@ -461,13 +462,13 @@ Step Temp PotEng pe Press press
|
|||
1980 1738.6963 -2078.1365 -2078.1365 13727.302 -13727.302
|
||||
1990 1824.1331 -2083.7259 -2083.7259 13351.028 -13351.028
|
||||
2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318
|
||||
Loop time of 0.404516 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.40616 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318
|
||||
2010 1875.6223 -2212.6102 -2212.6102 9440.4667 -9440.4667
|
||||
2017 1875.6223 -2213.2678 -2213.2678 9489.5509 -9489.5509
|
||||
Loop time of 0.0758059 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0750868 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1875.6223 -2082.3657 -2082.3657 14371.936 -14371.936
|
||||
|
|
@ -481,13 +482,13 @@ Step Temp PotEng pe Press press
|
|||
2080 1779.6156 -2077.8631 -2077.8631 11640.232 -11640.232
|
||||
2090 1750.945 -2076.2547 -2076.2547 12031.071 -12031.071
|
||||
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
|
||||
Loop time of 0.40554 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407366 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
|
||||
2110 1794.9223 -2212.0814 -2212.0814 8851.1917 -8851.1917
|
||||
2119 1794.9223 -2213.2608 -2213.2608 8945.4343 -8945.4343
|
||||
Loop time of 0.086385 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.0862229 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
|
||||
|
|
@ -501,7 +502,7 @@ Step Temp PotEng pe Press press
|
|||
2180 1792.7301 -2088.1007 -2088.1007 12233.811 -12233.811
|
||||
2190 1796.2436 -2088.1058 -2088.1058 11996.667 -11996.667
|
||||
2200 1702.869 -2081.935 -2081.935 12612.421 -12612.421
|
||||
Loop time of 0.408067 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.410694 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1702.869 -2081.935 -2081.935 12612.421 -12612.421
|
||||
|
|
@ -515,13 +516,13 @@ Step Temp PotEng pe Press press
|
|||
2180 1825.3151 -2090.2911 -2090.2911 12972.295 -12972.295
|
||||
2190 1685.3026 -2081.0074 -2081.0074 12882.814 -12882.814
|
||||
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
|
||||
Loop time of 0.405854 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408501 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
|
||||
2210 1752.8571 -2212.7341 -2212.7341 8605.4047 -8605.4047
|
||||
2217 1752.8571 -2213.302 -2213.302 8652.488 -8652.488
|
||||
Loop time of 0.0785999 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.078505 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
|
||||
|
|
@ -535,13 +536,13 @@ Step Temp PotEng pe Press press
|
|||
2280 1861.798 -2086.9674 -2086.9674 12871.039 -12871.039
|
||||
2290 1754.4149 -2078.7712 -2078.7712 12563.477 -12563.477
|
||||
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
|
||||
Loop time of 0.406008 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408262 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
|
||||
2310 1816.0391 -2212.389 -2212.389 9012.0817 -9012.0817
|
||||
2318 1816.0391 -2213.2966 -2213.2966 9084.2731 -9084.2731
|
||||
Loop time of 0.0787659 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.078568 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
|
||||
|
|
@ -555,13 +556,13 @@ Step Temp PotEng pe Press press
|
|||
2380 1863.8039 -2076.4309 -2076.4309 13352.386 -13352.386
|
||||
2390 1871.309 -2076.5356 -2076.5356 12956.198 -12956.198
|
||||
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
|
||||
Loop time of 0.408975 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.410205 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
|
||||
2410 1912.3544 -2212.592 -2212.592 9710.6134 -9710.6134
|
||||
2417 1912.3544 -2213.2563 -2213.2563 9743.6799 -9743.6799
|
||||
Loop time of 0.077888 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.077698 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
|
||||
|
|
@ -575,13 +576,13 @@ Step Temp PotEng pe Press press
|
|||
2480 1868.0018 -2077.8519 -2077.8519 12589.972 -12589.972
|
||||
2490 1835.6508 -2076.1969 -2076.1969 14826.183 -14826.183
|
||||
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
|
||||
Loop time of 0.408121 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.410081 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
|
||||
2510 1864.706 -2212.3043 -2212.3043 9331.2292 -9331.2292
|
||||
2519 1864.706 -2213.2656 -2213.2656 9417.8882 -9417.8882
|
||||
Loop time of 0.0833199 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.082952 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
|
||||
|
|
@ -595,13 +596,13 @@ Step Temp PotEng pe Press press
|
|||
2580 1727.9374 -2076.3015 -2076.3015 10241.806 -10241.806
|
||||
2590 1745.4427 -2077.9951 -2077.9951 10742.094 -10742.094
|
||||
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
|
||||
Loop time of 0.404043 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.405997 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
|
||||
2610 1789.6246 -2212.3387 -2212.3387 8891.2482 -8891.2482
|
||||
2620 1789.6246 -2213.2916 -2213.2916 8902.2218 -8902.2218
|
||||
Loop time of 0.0958359 on 1 procs for 20 steps with 511 atoms
|
||||
Loop time of 0.095551 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
|
||||
|
|
@ -615,13 +616,13 @@ Step Temp PotEng pe Press press
|
|||
2680 1824.9339 -2086.7126 -2086.7126 13122.618 -13122.618
|
||||
2690 1831.438 -2087.5581 -2087.5581 12403.512 -12403.512
|
||||
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
|
||||
Loop time of 0.4042 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.40597 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
|
||||
2710 1720.2717 -2212.4764 -2212.4764 8345.5642 -8345.5642
|
||||
2716 1720.2717 -2213.2722 -2213.2722 8426.366 -8426.366
|
||||
Loop time of 0.0714111 on 1 procs for 16 steps with 511 atoms
|
||||
Loop time of 0.0711331 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
|
||||
|
|
@ -635,13 +636,13 @@ Step Temp PotEng pe Press press
|
|||
2780 1850.6756 -2089.8584 -2089.8584 12948.812 -12948.812
|
||||
2790 1803.0945 -2086.7559 -2086.7559 12775.73 -12775.73
|
||||
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
|
||||
Loop time of 0.406331 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408066 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
|
||||
2810 1747.6056 -2212.4038 -2212.4038 8589.3408 -8589.3408
|
||||
2817 1747.6056 -2213.2905 -2213.2905 8614.6513 -8614.6513
|
||||
Loop time of 0.074816 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0746069 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
|
||||
|
|
@ -655,14 +656,14 @@ Step Temp PotEng pe Press press
|
|||
2880 1815.2816 -2085.3162 -2085.3162 12031.647 -12031.647
|
||||
2890 1783.9216 -2082.7148 -2082.7148 11901.648 -11901.648
|
||||
2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735
|
||||
Loop time of 0.4069 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408499 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735
|
||||
2910 1775.7404 -2212.2609 -2212.2609 8781.2915 -8781.2915
|
||||
2920 1775.7404 -2213.288 -2213.288 8807.158 -8807.158
|
||||
2921 1775.7404 -2213.3042 -2213.3042 8810.716 -8810.716
|
||||
Loop time of 0.102059 on 1 procs for 21 steps with 511 atoms
|
||||
Loop time of 0.101602 on 1 procs for 21 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1775.7404 -2077.8568 -2077.8568 12099.406 -12099.406
|
||||
|
|
@ -676,22 +677,22 @@ Step Temp PotEng pe Press press
|
|||
2980 1763.7121 -2070.8935 -2070.8935 11039.008 -11039.008
|
||||
2990 1882.5403 -2077.8414 -2077.8414 10988.686 -10988.686
|
||||
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
|
||||
Loop time of 0.407449 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.409631 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
|
||||
3019 1858.1184 -2213.2876 -2213.2876 9373.3499 -9373.3499
|
||||
Loop time of 0.0867891 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.0865049 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
|
||||
Loop time of 11.7172 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 11.7691 on 1 procs for 19 steps with 511 atoms
|
||||
|
||||
PRD stats:
|
||||
Dephase time (%) = 1.60794 (13.7229)
|
||||
Dynamics time (%) = 8.07962 (68.955)
|
||||
Quench time (%) = 1.57824 (13.4694)
|
||||
Other time (%) = 0.253191 (2.16085)
|
||||
Dephase time (%) = 1.61545 (13.7262)
|
||||
Dynamics time (%) = 8.12171 (69.0085)
|
||||
Quench time (%) = 1.57326 (13.3677)
|
||||
Other time (%) = 0.252955 (2.14931)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
Processor partition = 1
|
||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||
# events occur when a neighboring atom diffuses to the vacant site
|
||||
|
|
@ -10,6 +10,7 @@ units metal
|
|||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# temperature
|
||||
|
||||
|
|
@ -175,13 +176,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
|
||||
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
|
||||
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
|
||||
Loop time of 3.66762 on 1 procs for 1000 steps with 511 atoms
|
||||
Loop time of 3.67205 on 1 procs for 1000 steps with 511 atoms
|
||||
|
||||
Pair time (%) = 3.58776 (97.8225)
|
||||
Neigh time (%) = 0.033493 (0.913209)
|
||||
Comm time (%) = 0.0132239 (0.360558)
|
||||
Outpt time (%) = 0.00147486 (0.0402129)
|
||||
Other time (%) = 0.0316696 (0.863492)
|
||||
Pair time (%) = 3.59202 (97.8206)
|
||||
Neigh time (%) = 0.0336022 (0.915081)
|
||||
Comm time (%) = 0.0136487 (0.371693)
|
||||
Outpt time (%) = 0.00127292 (0.034665)
|
||||
Other time (%) = 0.0315037 (0.857932)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -225,7 +226,7 @@ Step Temp PotEng pe Press press
|
|||
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
|
||||
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
|
||||
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
|
||||
Loop time of 0.0634201 on 1 procs for 16 steps with 511 atoms
|
||||
Loop time of 0.0636451 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
|
||||
|
|
@ -239,7 +240,7 @@ Step Temp PotEng pe Press press
|
|||
1080 1805.3462 -2096.1059 -2096.1059 15711.76 -15711.76
|
||||
1090 1810.02 -2096.7672 -2096.7672 14823.363 -14823.363
|
||||
1100 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043
|
||||
Loop time of 0.390754 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.392087 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043
|
||||
|
|
@ -253,13 +254,13 @@ Step Temp PotEng pe Press press
|
|||
1080 1687.0077 -2088.5544 -2088.5544 12044.068 -12044.068
|
||||
1090 1705.5334 -2089.6547 -2089.6547 12002.045 -12002.045
|
||||
1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416
|
||||
Loop time of 0.404231 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.405504 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416
|
||||
1110 1717.9863 -2212.195 -2212.195 8304.9451 -8304.9451
|
||||
1117 1717.9863 -2213.2622 -2213.2622 8409.3719 -8409.3719
|
||||
Loop time of 0.0675159 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0676711 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1717.9863 -2088.7287 -2088.7287 13512.098 -13512.098
|
||||
|
|
@ -273,13 +274,13 @@ Step Temp PotEng pe Press press
|
|||
1180 1749.8048 -2090.1387 -2090.1387 13339.506 -13339.506
|
||||
1190 1669.8108 -2084.7806 -2084.7806 14259.456 -14259.456
|
||||
1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408
|
||||
Loop time of 0.402963 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407036 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408
|
||||
1210 1801.5959 -2212.7662 -2212.7662 8945.4082 -8945.4082
|
||||
1217 1801.5959 -2213.3072 -2213.3072 8992.0023 -8992.0023
|
||||
Loop time of 0.0754712 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0756571 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1801.5959 -2093.1442 -2093.1442 13989.369 -13989.369
|
||||
|
|
@ -293,13 +294,13 @@ Step Temp PotEng pe Press press
|
|||
1280 1660.7503 -2083.2021 -2083.2021 12793.637 -12793.637
|
||||
1290 1649.6309 -2082.3267 -2082.3267 15227.205 -15227.205
|
||||
1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01
|
||||
Loop time of 0.400324 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.402145 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01
|
||||
1310 2054.767 -2212.7212 -2212.7212 10716.382 -10716.382
|
||||
1317 2054.767 -2213.2802 -2213.2802 10730.161 -10730.161
|
||||
Loop time of 0.0671589 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0674291 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01
|
||||
|
|
@ -313,7 +314,7 @@ Step Temp PotEng pe Press press
|
|||
1380 1857.8818 -2088.4505 -2088.4505 14001.005 -14001.005
|
||||
1390 1797.5511 -2088.303 -2088.303 13461.451 -13461.451
|
||||
1400 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433
|
||||
Loop time of 0.403699 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.405429 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433
|
||||
|
|
@ -327,13 +328,13 @@ Step Temp PotEng pe Press press
|
|||
1380 1839.3472 -2090.4758 -2090.4758 11770.167 -11770.167
|
||||
1390 1687.1014 -2080.392 -2080.392 13537.57 -13537.57
|
||||
1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766
|
||||
Loop time of 0.404895 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.406603 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766
|
||||
1410 1706.4294 -2212.4383 -2212.4383 8287.3975 -8287.3975
|
||||
1419 1706.4294 -2213.299 -2213.299 8335.7496 -8335.7496
|
||||
Loop time of 0.077667 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.0779181 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766
|
||||
|
|
@ -347,13 +348,13 @@ Step Temp PotEng pe Press press
|
|||
1480 1808.0351 -2087.7671 -2087.7671 13092.534 -13092.534
|
||||
1490 1756.4969 -2084.3497 -2084.3497 13580.273 -13580.273
|
||||
1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479
|
||||
Loop time of 0.404468 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.40587 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479
|
||||
1510 1891.2823 -2212.6226 -2212.6226 9570.8903 -9570.8903
|
||||
1517 1891.2823 -2213.2456 -2213.2456 9596.1238 -9596.1238
|
||||
Loop time of 0.0756929 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.075917 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479
|
||||
|
|
@ -367,13 +368,13 @@ Step Temp PotEng pe Press press
|
|||
1580 1802.2994 -2086.8465 -2086.8465 13017.499 -13017.499
|
||||
1590 1726.1866 -2081.7764 -2081.7764 13989.517 -13989.517
|
||||
1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735
|
||||
Loop time of 0.404589 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.406173 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735
|
||||
1610 1741.2757 -2212.4447 -2212.4447 8592.7877 -8592.7877
|
||||
1617 1741.2757 -2213.2663 -2213.2663 8574.6337 -8574.6337
|
||||
Loop time of 0.068249 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.068603 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735
|
||||
|
|
@ -387,7 +388,7 @@ Step Temp PotEng pe Press press
|
|||
1680 1813.2704 -2087.8475 -2087.8475 13007.46 -13007.46
|
||||
1690 1797.2015 -2087.6816 -2087.6816 12576.836 -12576.836
|
||||
1700 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947
|
||||
Loop time of 0.402136 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.403308 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947
|
||||
|
|
@ -401,13 +402,13 @@ Step Temp PotEng pe Press press
|
|||
1680 1800.3552 -2087.4938 -2087.4938 11166.83 -11166.83
|
||||
1690 1769.7408 -2085.3809 -2085.3809 11041.291 -11041.291
|
||||
1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57
|
||||
Loop time of 0.402911 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.404212 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57
|
||||
1710 1717.2259 -2212.2678 -2212.2678 8342.3238 -8342.3238
|
||||
1720 1717.2259 -2213.297 -2213.297 8406.2448 -8406.2448
|
||||
Loop time of 0.0955269 on 1 procs for 20 steps with 511 atoms
|
||||
Loop time of 0.095757 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57
|
||||
|
|
@ -421,13 +422,13 @@ Step Temp PotEng pe Press press
|
|||
1780 1902.6733 -2092.8262 -2092.8262 12741.85 -12741.85
|
||||
1790 1777.7573 -2084.6752 -2084.6752 12733.876 -12733.876
|
||||
1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244
|
||||
Loop time of 0.40642 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407932 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244
|
||||
1810 1759.7759 -2212.4609 -2212.4609 8636.5017 -8636.5017
|
||||
1817 1759.7759 -2213.2622 -2213.2622 8693.2967 -8693.2967
|
||||
Loop time of 0.073983 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0741181 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244
|
||||
|
|
@ -441,13 +442,13 @@ Step Temp PotEng pe Press press
|
|||
1880 1839.2144 -2087.7006 -2087.7006 13003.035 -13003.035
|
||||
1890 1790.8045 -2084.4499 -2084.4499 12919.257 -12919.257
|
||||
1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953
|
||||
Loop time of 0.403926 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.405254 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953
|
||||
1910 1791.5871 -2212.7757 -2212.7757 8910.5099 -8910.5099
|
||||
1919 1791.5871 -2213.3111 -2213.3111 8926.8306 -8926.8306
|
||||
Loop time of 0.0867412 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.0869751 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953
|
||||
|
|
@ -461,13 +462,13 @@ Step Temp PotEng pe Press press
|
|||
1980 1889.6247 -2090.1558 -2090.1558 11991.154 -11991.154
|
||||
1990 1753.3865 -2081.1232 -2081.1232 13054.536 -13054.536
|
||||
2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648
|
||||
Loop time of 0.405285 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.406736 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648
|
||||
2010 1773.077 -2211.7475 -2211.7475 8815.2705 -8815.2705
|
||||
2020 1773.077 -2213.2329 -2213.2329 8785.1707 -8785.1707
|
||||
Loop time of 0.082145 on 1 procs for 20 steps with 511 atoms
|
||||
Loop time of 0.0823021 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648
|
||||
|
|
@ -481,13 +482,13 @@ Step Temp PotEng pe Press press
|
|||
2080 1721.3075 -2078.434 -2078.434 11124.173 -11124.173
|
||||
2090 1773.981 -2081.6311 -2081.6311 10952.487 -10952.487
|
||||
2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871
|
||||
Loop time of 0.405641 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407541 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871
|
||||
2110 1812.1601 -2212.0441 -2212.0441 8971.5229 -8971.5229
|
||||
2118 1812.1601 -2213.2943 -2213.2943 9060.6668 -9060.6668
|
||||
Loop time of 0.0775411 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.0778899 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871
|
||||
|
|
@ -501,7 +502,7 @@ Step Temp PotEng pe Press press
|
|||
2180 1768.7519 -2077.3459 -2077.3459 11040.22 -11040.22
|
||||
2190 1873.0524 -2081.872 -2081.872 11599.45 -11599.45
|
||||
2200 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603
|
||||
Loop time of 0.408385 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.409941 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603
|
||||
|
|
@ -515,13 +516,13 @@ Step Temp PotEng pe Press press
|
|||
2180 1910.2111 -2085.7054 -2085.7054 13692.626 -13692.626
|
||||
2190 1881.6302 -2083.8128 -2083.8128 13221.004 -13221.004
|
||||
2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27
|
||||
Loop time of 0.409004 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.410463 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27
|
||||
2210 1759.8017 -2212.3654 -2212.3654 8627.9991 -8627.9991
|
||||
2219 1759.8017 -2213.2962 -2213.2962 8702.413 -8702.413
|
||||
Loop time of 0.0866258 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.086957 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27
|
||||
|
|
@ -535,13 +536,13 @@ Step Temp PotEng pe Press press
|
|||
2280 1909.0098 -2085.2908 -2085.2908 14942.238 -14942.238
|
||||
2290 1886.2232 -2083.8927 -2083.8927 15764.832 -15764.832
|
||||
2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011
|
||||
Loop time of 0.405272 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.406723 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011
|
||||
2310 1879.5383 -2212.2399 -2212.2399 9429.8438 -9429.8438
|
||||
2318 1879.5383 -2213.2956 -2213.2956 9520.2708 -9520.2708
|
||||
Loop time of 0.079875 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.0800588 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011
|
||||
|
|
@ -555,13 +556,13 @@ Step Temp PotEng pe Press press
|
|||
2380 1832.5937 -2088.0086 -2088.0086 13598.035 -13598.035
|
||||
2390 1816.4718 -2088.3217 -2088.3217 15035.235 -15035.235
|
||||
2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086
|
||||
Loop time of 0.406582 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407942 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086
|
||||
2410 1864.1143 -2212.63 -2212.63 9366.19 -9366.19
|
||||
2418 1864.1143 -2213.2895 -2213.2895 9417.9125 -9417.9125
|
||||
Loop time of 0.081214 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.081383 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086
|
||||
|
|
@ -575,13 +576,13 @@ Step Temp PotEng pe Press press
|
|||
2480 1709.6101 -2089.4523 -2089.4523 11697.605 -11697.605
|
||||
2490 1712.5229 -2089.6106 -2089.6106 12049.07 -12049.07
|
||||
2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48
|
||||
Loop time of 0.402004 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.403431 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48
|
||||
2510 1732.3761 -2212.6008 -2212.6008 8449.5887 -8449.5887
|
||||
2516 1732.3761 -2213.2774 -2213.2774 8508.6435 -8508.6435
|
||||
Loop time of 0.0685492 on 1 procs for 16 steps with 511 atoms
|
||||
Loop time of 0.068723 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48
|
||||
|
|
@ -595,13 +596,13 @@ Step Temp PotEng pe Press press
|
|||
2580 1751.6628 -2089.0584 -2089.0584 14169.863 -14169.863
|
||||
2590 1756.13 -2088.9184 -2088.9184 12579.225 -12579.225
|
||||
2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342
|
||||
Loop time of 0.402738 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.40421 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342
|
||||
2610 1737.0343 -2212.5061 -2212.5061 8489.5196 -8489.5196
|
||||
2617 1737.0343 -2213.2888 -2213.2888 8541.0945 -8541.0945
|
||||
Loop time of 0.0744178 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0746071 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342
|
||||
|
|
@ -615,13 +616,13 @@ Step Temp PotEng pe Press press
|
|||
2680 1894.4515 -2092.0162 -2092.0162 13463.572 -13463.572
|
||||
2690 1783.2132 -2084.2716 -2084.2716 13730.976 -13730.976
|
||||
2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211
|
||||
Loop time of 0.400859 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.402277 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211
|
||||
2710 1749.0096 -2212.2362 -2212.2362 8533.5925 -8533.5925
|
||||
2718 1749.0096 -2213.2878 -2213.2878 8627.5327 -8627.5327
|
||||
Loop time of 0.075546 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.075737 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211
|
||||
|
|
@ -635,13 +636,13 @@ Step Temp PotEng pe Press press
|
|||
2780 1801.8691 -2082.3227 -2082.3227 13661.182 -13661.182
|
||||
2790 1776.3536 -2080.2343 -2080.2343 13830.603 -13830.603
|
||||
2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252
|
||||
Loop time of 0.405727 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407123 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252
|
||||
2810 1838.2377 -2212.3592 -2212.3592 9203.6485 -9203.6485
|
||||
2818 1838.2377 -2213.3056 -2213.3056 9237.67 -9237.67
|
||||
Loop time of 0.0812261 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.081588 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252
|
||||
|
|
@ -655,13 +656,13 @@ Step Temp PotEng pe Press press
|
|||
2880 1727.1638 -2076.1779 -2076.1779 11681.237 -11681.237
|
||||
2890 1722.3988 -2075.8565 -2075.8565 12328.141 -12328.141
|
||||
2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429
|
||||
Loop time of 0.40598 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407595 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429
|
||||
2910 1806.1978 -2212.4871 -2212.4871 8959.1091 -8959.1091
|
||||
2916 1806.1978 -2213.2629 -2213.2629 9015.4574 -9015.4574
|
||||
Loop time of 0.0678031 on 1 procs for 16 steps with 511 atoms
|
||||
Loop time of 0.0679688 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1806.1978 -2077.8568 -2077.8568 12308.589 -12308.589
|
||||
|
|
@ -675,22 +676,22 @@ Step Temp PotEng pe Press press
|
|||
2980 1895.7825 -2083.8558 -2083.8558 11350.311 -11350.311
|
||||
2990 1829.1839 -2079.9422 -2079.9422 11821.304 -11821.304
|
||||
3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558
|
||||
Loop time of 0.406512 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408161 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558
|
||||
3019 1766.2276 -2213.2905 -2213.2905 8744.4063 -8744.4063
|
||||
Loop time of 0.082212 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.082562 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558
|
||||
Loop time of 11.7175 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 11.769 on 1 procs for 19 steps with 511 atoms
|
||||
|
||||
PRD stats:
|
||||
Dephase time (%) = 1.60497 (13.6973)
|
||||
Dynamics time (%) = 8.09033 (69.0452)
|
||||
Quench time (%) = 1.54516 (13.1868)
|
||||
Other time (%) = 0.252645 (2.15615)
|
||||
Dephase time (%) = 1.61076 (13.6865)
|
||||
Dynamics time (%) = 8.12293 (69.0196)
|
||||
Quench time (%) = 1.54982 (13.1687)
|
||||
Other time (%) = 0.254783 (2.16486)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
Running on 4 partitions of processors
|
||||
Step Clock Event Correlated Replica
|
||||
1000 0 0 0 0
|
||||
|
|
@ -7,4 +7,4 @@ Step Clock Event Correlated Replica
|
|||
1500 1400 3 0 1
|
||||
2000 3100 4 0 1
|
||||
2900 6400 5 0 3
|
||||
Loop time of 11.7172 on 4 procs for 2000 steps with 511 atoms
|
||||
Loop time of 11.7691 on 4 procs for 2000 steps with 511 atoms
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
Processor partition = 2
|
||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||
# events occur when a neighboring atom diffuses to the vacant site
|
||||
|
|
@ -10,6 +10,7 @@ units metal
|
|||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# temperature
|
||||
|
||||
|
|
@ -175,13 +176,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
|
||||
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
|
||||
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
|
||||
Loop time of 3.66003 on 1 procs for 1000 steps with 511 atoms
|
||||
Loop time of 3.67232 on 1 procs for 1000 steps with 511 atoms
|
||||
|
||||
Pair time (%) = 3.58037 (97.8237)
|
||||
Neigh time (%) = 0.033457 (0.91412)
|
||||
Comm time (%) = 0.0131898 (0.360374)
|
||||
Outpt time (%) = 0.00144982 (0.0396124)
|
||||
Other time (%) = 0.0315549 (0.862151)
|
||||
Pair time (%) = 3.59213 (97.8164)
|
||||
Neigh time (%) = 0.0336094 (0.915208)
|
||||
Comm time (%) = 0.0137672 (0.374892)
|
||||
Outpt time (%) = 0.00129437 (0.0352467)
|
||||
Other time (%) = 0.0315192 (0.85829)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -225,7 +226,7 @@ Step Temp PotEng pe Press press
|
|||
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
|
||||
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
|
||||
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
|
||||
Loop time of 0.0633771 on 1 procs for 16 steps with 511 atoms
|
||||
Loop time of 0.0638402 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
|
||||
|
|
@ -239,7 +240,7 @@ Step Temp PotEng pe Press press
|
|||
1080 1781.4124 -2096.4767 -2096.4767 15516.127 -15516.127
|
||||
1090 1786.8296 -2095.597 -2095.597 14705.583 -14705.583
|
||||
1100 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69
|
||||
Loop time of 0.389111 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.390413 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69
|
||||
|
|
@ -253,13 +254,13 @@ Step Temp PotEng pe Press press
|
|||
1080 1694.828 -2087.9862 -2087.9862 13133.99 -13133.99
|
||||
1090 1775.4253 -2093.212 -2093.212 12814.675 -12814.675
|
||||
1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698
|
||||
Loop time of 0.402879 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.404248 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698
|
||||
1110 1671.8616 -2212.6382 -2212.6382 8032.5831 -8032.5831
|
||||
1116 1671.8616 -2213.2762 -2213.2762 8092.734 -8092.734
|
||||
Loop time of 0.0687859 on 1 procs for 16 steps with 511 atoms
|
||||
Loop time of 0.0688829 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1671.8616 -2088.7287 -2088.7287 13195.311 -13195.311
|
||||
|
|
@ -273,13 +274,13 @@ Step Temp PotEng pe Press press
|
|||
1180 1759.7712 -2093.611 -2093.611 14127.767 -14127.767
|
||||
1190 1709.3447 -2090.1929 -2090.1929 14806.283 -14806.283
|
||||
1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721
|
||||
Loop time of 0.396506 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.398311 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721
|
||||
1210 1812.1996 -2212.76 -2212.76 9029.5726 -9029.5726
|
||||
1217 1812.1996 -2213.3112 -2213.3112 9059.5958 -9059.5958
|
||||
Loop time of 0.0734172 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0735481 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1812.1996 -2093.1442 -2093.1442 14062.195 -14062.195
|
||||
|
|
@ -293,13 +294,13 @@ Step Temp PotEng pe Press press
|
|||
1280 1700.6244 -2085.0169 -2085.0169 14019.144 -14019.144
|
||||
1290 1703.9066 -2085.1262 -2085.1262 16626.683 -16626.683
|
||||
1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05
|
||||
Loop time of 0.4012 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.403168 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05
|
||||
1310 2115.7452 -2212.785 -2212.785 11109.54 -11109.54
|
||||
1317 2115.7452 -2213.3156 -2213.3156 11145.69 -11145.69
|
||||
Loop time of 0.078444 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0787702 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05
|
||||
|
|
@ -313,7 +314,7 @@ Step Temp PotEng pe Press press
|
|||
1380 1796.4924 -2089.0685 -2089.0685 13350.16 -13350.16
|
||||
1390 1819.7284 -2090.3619 -2090.3619 13694.599 -13694.599
|
||||
1400 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715
|
||||
Loop time of 0.404607 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.406377 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715
|
||||
|
|
@ -327,13 +328,13 @@ Step Temp PotEng pe Press press
|
|||
1380 1746.5882 -2086.0546 -2086.0546 11192.62 -11192.62
|
||||
1390 1798.2542 -2089.3634 -2089.3634 12189.133 -12189.133
|
||||
1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302
|
||||
Loop time of 0.403747 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.405295 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302
|
||||
1410 1780.889 -2212.2935 -2212.2935 8752.9576 -8752.9576
|
||||
1417 1780.889 -2213.2682 -2213.2682 8844.1547 -8844.1547
|
||||
Loop time of 0.071816 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0720029 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302
|
||||
|
|
@ -347,13 +348,13 @@ Step Temp PotEng pe Press press
|
|||
1480 1710.2403 -2082.9692 -2082.9692 12215.477 -12215.477
|
||||
1490 1811.728 -2089.5327 -2089.5327 11865.161 -11865.161
|
||||
1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121
|
||||
Loop time of 0.404025 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.406326 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121
|
||||
1510 1790.8776 -2212.5037 -2212.5037 8853.3168 -8853.3168
|
||||
1519 1790.8776 -2213.3033 -2213.3033 8911.117 -8911.117
|
||||
Loop time of 0.087126 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.087507 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1790.8776 -2093.2259 -2093.2259 12243.893 -12243.893
|
||||
|
|
@ -367,13 +368,13 @@ Step Temp PotEng pe Press press
|
|||
1580 1658.8984 -2083.2783 -2083.2783 10707.107 -10707.107
|
||||
1590 1696.2313 -2085.523 -2085.523 11934.184 -11934.184
|
||||
1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75
|
||||
Loop time of 0.400537 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.402526 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75
|
||||
1610 1759.0568 -2212.1107 -2212.1107 8645.8852 -8645.8852
|
||||
1620 1759.0568 -2213.2686 -2213.2686 8690.0731 -8690.0731
|
||||
Loop time of 0.0888629 on 1 procs for 20 steps with 511 atoms
|
||||
Loop time of 0.089201 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75
|
||||
|
|
@ -387,7 +388,7 @@ Step Temp PotEng pe Press press
|
|||
1680 1762.892 -2085.5617 -2085.5617 13314.825 -13314.825
|
||||
1690 1751.8969 -2082.3664 -2082.3664 14373.972 -14373.972
|
||||
1700 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812
|
||||
Loop time of 0.408175 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.410779 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812
|
||||
|
|
@ -401,13 +402,13 @@ Step Temp PotEng pe Press press
|
|||
1680 1747.3118 -2078.8008 -2078.8008 12743.745 -12743.745
|
||||
1690 1799.42 -2082.2212 -2082.2212 12733.565 -12733.565
|
||||
1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945
|
||||
Loop time of 0.405981 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408456 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945
|
||||
1710 1829.0663 -2212.6518 -2212.6518 9107.8041 -9107.8041
|
||||
1717 1829.0663 -2213.3036 -2213.3036 9175.3 -9175.3
|
||||
Loop time of 0.0729899 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0733089 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945
|
||||
|
|
@ -421,13 +422,13 @@ Step Temp PotEng pe Press press
|
|||
1780 1765.9084 -2080.4333 -2080.4333 13078.099 -13078.099
|
||||
1790 1789.7561 -2082.0285 -2082.0285 14554.229 -14554.229
|
||||
1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939
|
||||
Loop time of 0.403329 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.404544 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939
|
||||
1810 1829.1775 -2212.3837 -2212.3837 9102.0595 -9102.0595
|
||||
1819 1829.1775 -2213.3066 -2213.3066 9177.2688 -9177.2688
|
||||
Loop time of 0.081887 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.0820289 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939
|
||||
|
|
@ -441,13 +442,13 @@ Step Temp PotEng pe Press press
|
|||
1880 1740.2796 -2078.9273 -2078.9273 13479.681 -13479.681
|
||||
1890 1822.1093 -2084.357 -2084.357 12947.829 -12947.829
|
||||
1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582
|
||||
Loop time of 0.403207 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.40584 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582
|
||||
1910 1839.3254 -2212.5066 -2212.5066 9226.4443 -9226.4443
|
||||
1920 1839.3254 -2213.3139 -2213.3139 9246.9668 -9246.9668
|
||||
Loop time of 0.0949988 on 1 procs for 20 steps with 511 atoms
|
||||
Loop time of 0.0954092 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582
|
||||
|
|
@ -461,13 +462,13 @@ Step Temp PotEng pe Press press
|
|||
1980 1751.4323 -2079.7264 -2079.7264 13959.012 -13959.012
|
||||
1990 1852.2652 -2086.3356 -2086.3356 14510.278 -14510.278
|
||||
2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833
|
||||
Loop time of 0.405777 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407484 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833
|
||||
2010 1848.057 -2212.5692 -2212.5692 9241.8134 -9241.8134
|
||||
2020 1848.057 -2213.3181 -2213.3181 9311.1322 -9311.1322
|
||||
Loop time of 0.09516 on 1 procs for 20 steps with 511 atoms
|
||||
Loop time of 0.0953021 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1848.057 -2082.3657 -2082.3657 14182.615 -14182.615
|
||||
|
|
@ -481,13 +482,13 @@ Step Temp PotEng pe Press press
|
|||
2080 1806.1957 -2080.8953 -2080.8953 11574.441 -11574.441
|
||||
2090 1849.1478 -2083.8567 -2083.8567 12488.614 -12488.614
|
||||
2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871
|
||||
Loop time of 0.405069 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.40778 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871
|
||||
2110 1840.3571 -2212.0031 -2212.0031 9154.4944 -9154.4944
|
||||
2118 1840.3571 -2213.2497 -2213.2497 9248.4884 -9248.4884
|
||||
Loop time of 0.078826 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.079211 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871
|
||||
|
|
@ -501,7 +502,7 @@ Step Temp PotEng pe Press press
|
|||
2180 1831.5754 -2080.3657 -2080.3657 13537.672 -13537.672
|
||||
2190 1854.2487 -2084.1235 -2084.1235 12138.181 -12138.181
|
||||
2200 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249
|
||||
Loop time of 0.402123 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.403761 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249
|
||||
|
|
@ -515,13 +516,13 @@ Step Temp PotEng pe Press press
|
|||
2180 1854.5521 -2087.7198 -2087.7198 13265.04 -13265.04
|
||||
2190 1772.8999 -2082.3241 -2082.3241 12440.79 -12440.79
|
||||
2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654
|
||||
Loop time of 0.404124 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.405373 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654
|
||||
2210 1827.1037 -2212.2645 -2212.2645 9082.4653 -9082.4653
|
||||
2218 1827.1037 -2213.2791 -2213.2791 9158.6844 -9158.6844
|
||||
Loop time of 0.0797448 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.079915 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654
|
||||
|
|
@ -535,13 +536,13 @@ Step Temp PotEng pe Press press
|
|||
2280 1803.2934 -2081.1174 -2081.1174 13315.78 -13315.78
|
||||
2290 1924.5845 -2088.1078 -2088.1078 13081.487 -13081.487
|
||||
2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014
|
||||
Loop time of 0.40755 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.409146 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014
|
||||
2310 1971.1015 -2212.5647 -2212.5647 10080.999 -10080.999
|
||||
2316 1971.1015 -2213.2583 -2213.2583 10146.497 -10146.497
|
||||
Loop time of 0.0698569 on 1 procs for 16 steps with 511 atoms
|
||||
Loop time of 0.0700569 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014
|
||||
|
|
@ -555,13 +556,13 @@ Step Temp PotEng pe Press press
|
|||
2380 1871.0418 -2074.4063 -2074.4063 15285.758 -15285.758
|
||||
2390 1960.7663 -2079.4883 -2079.4883 14090.294 -14090.294
|
||||
2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14
|
||||
Loop time of 0.406558 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408309 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14
|
||||
2410 1964.1471 -2212.1166 -2212.1166 10039.236 -10039.236
|
||||
2419 1964.1471 -2213.3133 -2213.3133 10105.106 -10105.106
|
||||
Loop time of 0.0844181 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.084729 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14
|
||||
|
|
@ -575,13 +576,13 @@ Step Temp PotEng pe Press press
|
|||
2480 1936.5659 -2077.3349 -2077.3349 13422.971 -13422.971
|
||||
2490 1874.4412 -2073.7744 -2073.7744 13080.429 -13080.429
|
||||
2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135
|
||||
Loop time of 0.407417 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.409924 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135
|
||||
2510 1878.5245 -2212.4007 -2212.4007 9458.468 -9458.468
|
||||
2520 1878.5245 -2213.2968 -2213.2968 9515.2977 -9515.2977
|
||||
Loop time of 0.092623 on 1 procs for 20 steps with 511 atoms
|
||||
Loop time of 0.0928409 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135
|
||||
|
|
@ -595,13 +596,13 @@ Step Temp PotEng pe Press press
|
|||
2580 1823.4886 -2079.8938 -2079.8938 12939.26 -12939.26
|
||||
2590 1820.8017 -2080.7976 -2080.7976 12196.4 -12196.4
|
||||
2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615
|
||||
Loop time of 0.405637 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407484 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615
|
||||
2610 1815.0263 -2212.4191 -2212.4191 9003.0001 -9003.0001
|
||||
2618 1815.0263 -2213.3107 -2213.3107 9082.241 -9082.241
|
||||
Loop time of 0.077327 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.0776141 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615
|
||||
|
|
@ -615,13 +616,13 @@ Step Temp PotEng pe Press press
|
|||
2680 1743.9276 -2080.0262 -2080.0262 14023.892 -14023.892
|
||||
2690 1830.389 -2085.8927 -2085.8927 12300.015 -12300.015
|
||||
2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005
|
||||
Loop time of 0.406434 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408234 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005
|
||||
2710 1798.3387 -2212.3073 -2212.3073 8884.0648 -8884.0648
|
||||
2717 1798.3387 -2213.1852 -2213.1852 8951.458 -8951.458
|
||||
Loop time of 0.0712769 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.071552 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005
|
||||
|
|
@ -635,13 +636,13 @@ Step Temp PotEng pe Press press
|
|||
2780 1890.7919 -2089.6318 -2089.6318 13035.881 -13035.881
|
||||
2790 1958.4314 -2094.0529 -2094.0529 12945.513 -12945.513
|
||||
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
|
||||
Loop time of 0.400116 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.401852 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
|
||||
2810 1846.9748 -2212.2819 -2212.2819 9255.2037 -9255.2037
|
||||
2817 1846.9748 -2213.302 -2213.302 9297.9895 -9297.9895
|
||||
Loop time of 0.0710561 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0713151 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
|
||||
|
|
@ -655,13 +656,13 @@ Step Temp PotEng pe Press press
|
|||
2880 1847.7942 -2085.9613 -2085.9613 13148.415 -13148.415
|
||||
2890 1866.4591 -2086.8865 -2086.8865 14310.701 -14310.701
|
||||
2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615
|
||||
Loop time of 0.40762 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.409254 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615
|
||||
2910 1835.8467 -2212.3349 -2212.3349 9142.28 -9142.28
|
||||
2919 1835.8467 -2213.309 -2213.309 9226.5413 -9226.5413
|
||||
Loop time of 0.085897 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.0861042 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1835.8467 -2077.8568 -2077.8568 12512.22 -12512.22
|
||||
|
|
@ -675,22 +676,22 @@ Step Temp PotEng pe Press press
|
|||
2980 1845.6888 -2078.3982 -2078.3982 9938.8976 -9938.8976
|
||||
2990 1856.6545 -2079.2407 -2079.2407 11818.597 -11818.597
|
||||
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
|
||||
Loop time of 0.407106 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.40896 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
|
||||
3020 1824.1742 -2213.3189 -2213.3189 9143.6395 -9143.6395
|
||||
Loop time of 0.0934651 on 1 procs for 20 steps with 511 atoms
|
||||
Loop time of 0.0937889 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
|
||||
Loop time of 11.7175 on 1 procs for 20 steps with 511 atoms
|
||||
Loop time of 11.7689 on 1 procs for 20 steps with 511 atoms
|
||||
|
||||
PRD stats:
|
||||
Dephase time (%) = 1.60402 (13.6891)
|
||||
Dynamics time (%) = 8.08482 (68.9981)
|
||||
Quench time (%) = 1.61798 (13.8083)
|
||||
Other time (%) = 0.252288 (2.15309)
|
||||
Dephase time (%) = 1.61133 (13.6914)
|
||||
Dynamics time (%) = 8.12251 (69.0167)
|
||||
Quench time (%) = 1.62309 (13.7913)
|
||||
Other time (%) = 0.255248 (2.16883)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
Processor partition = 3
|
||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||
# events occur when a neighboring atom diffuses to the vacant site
|
||||
|
|
@ -10,6 +10,7 @@ units metal
|
|||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# temperature
|
||||
|
||||
|
|
@ -175,13 +176,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
|
||||
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
|
||||
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
|
||||
Loop time of 3.67997 on 1 procs for 1000 steps with 511 atoms
|
||||
Loop time of 3.68673 on 1 procs for 1000 steps with 511 atoms
|
||||
|
||||
Pair time (%) = 3.60001 (97.8271)
|
||||
Neigh time (%) = 0.0336413 (0.914174)
|
||||
Comm time (%) = 0.013258 (0.360274)
|
||||
Outpt time (%) = 0.00143361 (0.0389571)
|
||||
Other time (%) = 0.0316286 (0.85948)
|
||||
Pair time (%) = 3.60625 (97.8169)
|
||||
Neigh time (%) = 0.0337732 (0.916073)
|
||||
Comm time (%) = 0.0137122 (0.371933)
|
||||
Outpt time (%) = 0.00125241 (0.0339708)
|
||||
Other time (%) = 0.0317488 (0.861163)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -225,7 +226,7 @@ Step Temp PotEng pe Press press
|
|||
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
|
||||
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
|
||||
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
|
||||
Loop time of 0.063709 on 1 procs for 16 steps with 511 atoms
|
||||
Loop time of 0.0639489 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
|
||||
|
|
@ -239,7 +240,7 @@ Step Temp PotEng pe Press press
|
|||
1080 1711.6675 -2093.1526 -2093.1526 13132.002 -13132.002
|
||||
1090 1724.4656 -2088.128 -2088.128 14243.603 -14243.603
|
||||
1100 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673
|
||||
Loop time of 0.393968 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.395373 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673
|
||||
|
|
@ -253,13 +254,13 @@ Step Temp PotEng pe Press press
|
|||
1080 1798.9555 -2087.7172 -2087.7172 13915.079 -13915.079
|
||||
1090 1745.4459 -2084.1359 -2084.1359 13142.863 -13142.863
|
||||
1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67
|
||||
Loop time of 0.406005 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407152 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67
|
||||
1110 1772.87 -2212.5359 -2212.5359 8729.3741 -8729.3741
|
||||
1118 1772.87 -2213.3091 -2213.3091 8789.7642 -8789.7642
|
||||
Loop time of 0.077317 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.0775189 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1772.87 -2088.7287 -2088.7287 13889.043 -13889.043
|
||||
|
|
@ -273,13 +274,13 @@ Step Temp PotEng pe Press press
|
|||
1180 1759.4339 -2087.2844 -2087.2844 13740.387 -13740.387
|
||||
1190 1776.2312 -2088.331 -2088.331 14406.696 -14406.696
|
||||
1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442
|
||||
Loop time of 0.404454 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.405944 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442
|
||||
1210 1860.3964 -2212.8393 -2212.8393 9337.5549 -9337.5549
|
||||
1216 1860.3964 -2213.2983 -2213.2983 9394.4144 -9394.4144
|
||||
Loop time of 0.0676248 on 1 procs for 16 steps with 511 atoms
|
||||
Loop time of 0.0678091 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1860.3964 -2093.1442 -2093.1442 14393.214 -14393.214
|
||||
|
|
@ -293,13 +294,13 @@ Step Temp PotEng pe Press press
|
|||
1280 1767.0724 -2086.4295 -2086.4295 13260.19 -13260.19
|
||||
1290 1755.0389 -2085.5615 -2085.5615 16402.48 -16402.48
|
||||
1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73
|
||||
Loop time of 0.403351 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.40664 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73
|
||||
1310 2129.6414 -2212.7101 -2212.7101 11194.01 -11194.01
|
||||
1317 2129.6414 -2213.305 -2213.305 11240.157 -11240.157
|
||||
Loop time of 0.0760112 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0766921 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73
|
||||
|
|
@ -313,7 +314,7 @@ Step Temp PotEng pe Press press
|
|||
1380 1813.2581 -2095.1008 -2095.1008 12805.907 -12805.907
|
||||
1390 1719.6553 -2089.7931 -2089.7931 12628.925 -12628.925
|
||||
1400 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107
|
||||
Loop time of 0.399929 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.403574 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107
|
||||
|
|
@ -327,13 +328,13 @@ Step Temp PotEng pe Press press
|
|||
1380 1733.518 -2084.9451 -2084.9451 13273.231 -13273.231
|
||||
1390 1739.5222 -2085.266 -2085.266 12668.718 -12668.718
|
||||
1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008
|
||||
Loop time of 0.402792 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.406235 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008
|
||||
1410 1756.0634 -2212.217 -2212.217 8596.9155 -8596.9155
|
||||
1417 1756.0634 -2213.2725 -2213.2725 8670.1687 -8670.1687
|
||||
Loop time of 0.072257 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0729809 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008
|
||||
|
|
@ -347,13 +348,13 @@ Step Temp PotEng pe Press press
|
|||
1480 1770.5177 -2086.57 -2086.57 14709.129 -14709.129
|
||||
1490 1799.9517 -2088.4519 -2088.4519 15114.416 -15114.416
|
||||
1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374
|
||||
Loop time of 0.40176 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.40564 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374
|
||||
1510 1866.364 -2212.6024 -2212.6024 9373.0114 -9373.0114
|
||||
1517 1866.364 -2213.2829 -2213.2829 9429.8561 -9429.8561
|
||||
Loop time of 0.0775001 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.0782611 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1866.364 -2093.2259 -2093.2259 12762.339 -12762.339
|
||||
|
|
@ -367,13 +368,13 @@ Step Temp PotEng pe Press press
|
|||
1580 1868.2535 -2092.5247 -2092.5247 12886.362 -12886.362
|
||||
1590 1817.7427 -2089.1832 -2089.1832 13906.856 -13906.856
|
||||
1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236
|
||||
Loop time of 0.401586 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.405579 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236
|
||||
1610 1756.8633 -2211.929 -2211.929 8556.6344 -8556.6344
|
||||
1619 1756.8633 -2213.3211 -2213.3211 8682.7096 -8682.7096
|
||||
Loop time of 0.0789499 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.0798111 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236
|
||||
|
|
@ -387,7 +388,7 @@ Step Temp PotEng pe Press press
|
|||
1680 1799.6678 -2087.8208 -2087.8208 12958.81 -12958.81
|
||||
1690 1720.2712 -2082.5441 -2082.5441 13225.66 -13225.66
|
||||
1700 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957
|
||||
Loop time of 0.404674 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408444 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957
|
||||
|
|
@ -401,13 +402,13 @@ Step Temp PotEng pe Press press
|
|||
1680 1827.1761 -2084.4203 -2084.4203 14583.491 -14583.491
|
||||
1690 1768.4107 -2080.6112 -2080.6112 14726.494 -14726.494
|
||||
1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848
|
||||
Loop time of 0.405952 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.409821 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848
|
||||
1710 1788.2753 -2212.2868 -2212.2868 8818.5474 -8818.5474
|
||||
1719 1788.2753 -2213.3084 -2213.3084 8892.0571 -8892.0571
|
||||
Loop time of 0.0844989 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.085366 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848
|
||||
|
|
@ -421,13 +422,13 @@ Step Temp PotEng pe Press press
|
|||
1780 1778.0204 -2081.2873 -2081.2873 11933.308 -11933.308
|
||||
1790 1754.6805 -2079.6886 -2079.6886 12748.901 -12748.901
|
||||
1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53
|
||||
Loop time of 0.399012 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.402915 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53
|
||||
1810 1821.914 -2212.7455 -2212.7455 9085.4117 -9085.4117
|
||||
1817 1821.914 -2213.304 -2213.304 9127.6369 -9127.6369
|
||||
Loop time of 0.073164 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.073878 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53
|
||||
|
|
@ -441,13 +442,13 @@ Step Temp PotEng pe Press press
|
|||
1880 1758.4954 -2080.53 -2080.53 12688.941 -12688.941
|
||||
1890 1766.494 -2081.0687 -2081.0687 13333.735 -13333.735
|
||||
1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811
|
||||
Loop time of 0.40667 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408734 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811
|
||||
1910 1867.2417 -2212.2808 -2212.2808 9358.7713 -9358.7713
|
||||
1918 1867.2417 -2213.2492 -2213.2492 9436.8788 -9436.8788
|
||||
Loop time of 0.0785329 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.0788269 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811
|
||||
|
|
@ -461,13 +462,13 @@ Step Temp PotEng pe Press press
|
|||
1980 1852.2384 -2086.2466 -2086.2466 14369.346 -14369.346
|
||||
1990 1870.3277 -2087.3396 -2087.3396 15639.515 -15639.515
|
||||
2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494
|
||||
Loop time of 0.401237 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.402708 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494
|
||||
2010 1861.4149 -2212.7146 -2212.7146 9362.873 -9362.873
|
||||
2017 1861.4149 -2213.2734 -2213.2734 9400.4083 -9400.4083
|
||||
Loop time of 0.0730581 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.073313 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1861.4149 -2082.3657 -2082.3657 14274.358 -14274.358
|
||||
|
|
@ -481,13 +482,13 @@ Step Temp PotEng pe Press press
|
|||
2080 1798.1605 -2079.8851 -2079.8851 11203.462 -11203.462
|
||||
2090 1788.0709 -2079.4657 -2079.4657 10582.009 -10582.009
|
||||
2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933
|
||||
Loop time of 0.40769 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408757 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933
|
||||
2110 1758.6297 -2211.7125 -2211.7125 8525.1101 -8525.1101
|
||||
2118 1758.6297 -2213.235 -2213.235 8694.091 -8694.091
|
||||
Loop time of 0.0735021 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.073709 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933
|
||||
|
|
@ -501,7 +502,7 @@ Step Temp PotEng pe Press press
|
|||
2180 1780.2708 -2085.4337 -2085.4337 11792.946 -11792.946
|
||||
2190 1862.9279 -2089.8433 -2089.8433 11097.493 -11097.493
|
||||
2200 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381
|
||||
Loop time of 0.401957 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.403341 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381
|
||||
|
|
@ -515,13 +516,13 @@ Step Temp PotEng pe Press press
|
|||
2180 1797.351 -2090.037 -2090.037 9378.6057 -9378.6057
|
||||
2190 1702.7978 -2083.3581 -2083.3581 10293.561 -10293.561
|
||||
2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33
|
||||
Loop time of 0.402423 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.404042 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33
|
||||
2210 1728.7039 -2211.9759 -2211.9759 8365.3335 -8365.3335
|
||||
2218 1728.7039 -2213.2882 -2213.2882 8486.3907 -8486.3907
|
||||
Loop time of 0.0795391 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.0798202 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33
|
||||
|
|
@ -535,13 +536,13 @@ Step Temp PotEng pe Press press
|
|||
2280 1852.3907 -2083.5404 -2083.5404 11863.396 -11863.396
|
||||
2290 1800.0114 -2079.0271 -2079.0271 11263.199 -11263.199
|
||||
2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976
|
||||
Loop time of 0.409182 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.410809 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976
|
||||
2310 1800.5241 -2212.3382 -2212.3382 8893.6756 -8893.6756
|
||||
2319 1800.5241 -2213.3057 -2213.3057 8978.0691 -8978.0691
|
||||
Loop time of 0.0872478 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.0875261 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976
|
||||
|
|
@ -555,13 +556,13 @@ Step Temp PotEng pe Press press
|
|||
2380 1819.6703 -2075.994 -2075.994 11663.362 -11663.362
|
||||
2390 1874.3666 -2079.5739 -2079.5739 11455.638 -11455.638
|
||||
2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545
|
||||
Loop time of 0.405753 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407071 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545
|
||||
2410 1938.1832 -2212.2914 -2212.2914 9835.174 -9835.174
|
||||
2418 1938.1832 -2213.2897 -2213.2897 9922.8468 -9922.8468
|
||||
Loop time of 0.0804121 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.0806868 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545
|
||||
|
|
@ -575,13 +576,13 @@ Step Temp PotEng pe Press press
|
|||
2480 1831.4164 -2078.8534 -2078.8534 13154.621 -13154.621
|
||||
2490 1874.7179 -2082.0814 -2082.0814 12789.634 -12789.634
|
||||
2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342
|
||||
Loop time of 0.407438 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.40929 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342
|
||||
2510 1883.018 -2212.3799 -2212.3799 9468.081 -9468.081
|
||||
2519 1883.018 -2213.3057 -2213.3057 9545.3946 -9545.3946
|
||||
Loop time of 0.088824 on 1 procs for 19 steps with 511 atoms
|
||||
Loop time of 0.0891981 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342
|
||||
|
|
@ -595,13 +596,13 @@ Step Temp PotEng pe Press press
|
|||
2580 1735.8237 -2079.2032 -2079.2032 10750.403 -10750.403
|
||||
2590 1737.6605 -2079.9854 -2079.9854 10148.558 -10148.558
|
||||
2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415
|
||||
Loop time of 0.406584 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.407847 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415
|
||||
2610 1746.3111 -2212.1275 -2212.1275 8524.2257 -8524.2257
|
||||
2618 1746.3111 -2213.2771 -2213.2771 8605.7753 -8605.7753
|
||||
Loop time of 0.076438 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.07675 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415
|
||||
|
|
@ -615,13 +616,13 @@ Step Temp PotEng pe Press press
|
|||
2680 1723.2046 -2082.2894 -2082.2894 10328.836 -10328.836
|
||||
2690 1715.8255 -2081.9911 -2081.9911 10757.711 -10757.711
|
||||
2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633
|
||||
Loop time of 0.40762 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.409161 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633
|
||||
2710 1737.1938 -2212.2454 -2212.2454 8473.7099 -8473.7099
|
||||
2718 1737.1938 -2213.2663 -2213.2663 8540.9402 -8540.9402
|
||||
Loop time of 0.078192 on 1 procs for 18 steps with 511 atoms
|
||||
Loop time of 0.0784478 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633
|
||||
|
|
@ -635,13 +636,13 @@ Step Temp PotEng pe Press press
|
|||
2780 1760.2052 -2084.4429 -2084.4429 10694.87 -10694.87
|
||||
2790 1703.6948 -2080.6063 -2080.6063 10741.392 -10741.392
|
||||
2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662
|
||||
Loop time of 0.405106 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.406288 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662
|
||||
2810 1732.6339 -2212.105 -2212.105 8455.4743 -8455.4743
|
||||
2817 1732.6339 -2213.255 -2213.255 8507.5073 -8507.5073
|
||||
Loop time of 0.0635118 on 1 procs for 17 steps with 511 atoms
|
||||
Loop time of 0.063709 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662
|
||||
|
|
@ -655,14 +656,14 @@ Step Temp PotEng pe Press press
|
|||
2880 1882.1399 -2084.8233 -2084.8233 10563.646 -10563.646
|
||||
2890 1858.6458 -2081.9833 -2081.9833 11662.842 -11662.842
|
||||
2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829
|
||||
Loop time of 0.40631 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.408161 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829
|
||||
2910 1813.8041 -2211.4623 -2211.4623 8911.9781 -8911.9781
|
||||
2920 1813.8041 -2213.2995 -2213.2995 9072.3562 -9072.3562
|
||||
2921 1813.8041 -2213.3161 -2213.3161 9072.7585 -9072.7585
|
||||
Loop time of 0.0914099 on 1 procs for 21 steps with 511 atoms
|
||||
Loop time of 0.09166 on 1 procs for 21 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829
|
||||
|
|
@ -676,22 +677,22 @@ Step Temp PotEng pe Press press
|
|||
2980 1868.3821 -2075.1798 -2075.1798 11614.694 -11614.694
|
||||
2990 1919.3002 -2078.3088 -2078.3088 11849.294 -11849.294
|
||||
3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301
|
||||
Loop time of 0.408596 on 1 procs for 100 steps with 511 atoms
|
||||
Loop time of 0.409714 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301
|
||||
3021 1885.2496 -2213.3199 -2213.3199 9564.5961 -9564.5961
|
||||
Loop time of 0.0897839 on 1 procs for 21 steps with 511 atoms
|
||||
Loop time of 0.090019 on 1 procs for 21 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301
|
||||
Loop time of 11.7172 on 1 procs for 21 steps with 511 atoms
|
||||
Loop time of 11.769 on 1 procs for 21 steps with 511 atoms
|
||||
|
||||
PRD stats:
|
||||
Dephase time (%) = 1.60053 (13.6597)
|
||||
Dynamics time (%) = 8.09952 (69.1252)
|
||||
Quench time (%) = 1.56777 (13.3801)
|
||||
Other time (%) = 0.251904 (2.14987)
|
||||
Dephase time (%) = 1.61073 (13.6863)
|
||||
Dynamics time (%) = 8.14251 (69.1862)
|
||||
Quench time (%) = 1.57598 (13.391)
|
||||
Other time (%) = 0.254427 (2.16184)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -0,0 +1,60 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# REAX potential for RDX system
|
||||
# this run is equivalent to GRASP testreax
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
orthogonal box = (35 35 35) to (48 48 48)
|
||||
1 by 1 by 1 processor grid
|
||||
21 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 10
|
||||
thermo_modify format float %15.14g
|
||||
|
||||
timestep 1.0
|
||||
|
||||
dump 1 all atom 10 dump.reax.rdx
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 1.9804 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -2047.619275988 0 -2047.619275988 1411.6115250824
|
||||
10 3.6258171825577 -2047.9367433504 0 -2047.7205859045 -299.36770163293
|
||||
20 3.4854376918889 -2048.0660279746 0 -2047.8582394206 475.16844872588
|
||||
30 2.513762558076 -2047.683194576 0 -2047.5333336021 -338.78447608844
|
||||
40 3.028268504721 -2047.8909509025 0 -2047.7104170386 30.336594038058
|
||||
50 1.9909740924698 -2047.6767143296 0 -2047.5580200179 -711.00590010313
|
||||
60 3.021838708079 -2047.8022916612 0 -2047.6221411174 885.14836690616
|
||||
70 3.7978262040119 -2048.0109711404 0 -2047.7845591701 -398.03834839448
|
||||
80 3.7467426870967 -2047.9462376325 0 -2047.7228710674 225.47962269955
|
||||
90 2.6678278553558 -2047.7300185672 0 -2047.5709728055 -443.0120735204
|
||||
100 2.7677480003544 -2047.8631507977 0 -2047.6981481766 -203.18420056957
|
||||
Loop time of 0.629187 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Pair time (%) = 0.626263 (99.5354)
|
||||
Neigh time (%) = 0.00102067 (0.16222)
|
||||
Comm time (%) = 0.000800371 (0.127207)
|
||||
Outpt time (%) = 0.000783205 (0.124479)
|
||||
Other time (%) = 0.000319242 (0.0507389)
|
||||
|
||||
Nlocal: 21 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1110 ave 1110 max 1110 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1110
|
||||
Ave neighs/atom = 52.8571
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,60 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# REAX potential for RDX system
|
||||
# this run is equivalent to GRASP testreax
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
orthogonal box = (35 35 35) to (48 48 48)
|
||||
1 by 2 by 2 processor grid
|
||||
21 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 10
|
||||
thermo_modify format float %15.14g
|
||||
|
||||
timestep 1.0
|
||||
|
||||
dump 1 all atom 10 dump.reax.rdx
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 2.12595 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -2047.6191029719 0 -2047.6191029719 1411.6114724835
|
||||
10 3.6258172379272 -2047.9367427269 0 -2047.7205852777 -299.36778644718
|
||||
20 3.4854376419866 -2048.0660273922 0 -2047.8582388412 475.16825287175
|
||||
30 2.5137625652625 -2047.6831944635 0 -2047.5333334891 -338.78456568421
|
||||
40 3.0282684927733 -2047.8909508852 0 -2047.7104170221 30.336594584412
|
||||
50 1.9909740933409 -2047.6767142612 0 -2047.5580199495 -711.00594370155
|
||||
60 3.0218388242181 -2047.8022919847 0 -2047.6221414339 885.14839638999
|
||||
70 3.7978260475635 -2048.0109707079 0 -2047.7845587469 -398.03856888402
|
||||
80 3.7467425574041 -2047.9462375658 0 -2047.7228710084 225.47933021877
|
||||
90 2.6678278611893 -2047.7300185708 0 -2047.5709728088 -443.0121154706
|
||||
100 2.7677479753722 -2047.8631507948 0 -2047.6981481752 -203.18447887411
|
||||
Loop time of 1.05363 on 4 procs for 100 steps with 21 atoms
|
||||
|
||||
Pair time (%) = 0.816967 (77.5383)
|
||||
Neigh time (%) = 0.00039196 (0.0372009)
|
||||
Comm time (%) = 0.22918 (21.7514)
|
||||
Outpt time (%) = 0.00660276 (0.626668)
|
||||
Other time (%) = 0.00048852 (0.0463654)
|
||||
|
||||
Nlocal: 5.25 ave 14 max 0 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
Nghost: 355.5 ave 433 max 282 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
Neighs: 305 ave 784 max 0 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1220
|
||||
Ave neighs/atom = 58.0952
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,60 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# REAX potential for RDX system
|
||||
# this run is equivalent to GRASP testreax
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
orthogonal box = (35 35 35) to (48 48 48)
|
||||
1 by 1 by 1 processor grid
|
||||
21 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 10
|
||||
thermo_modify format float %15.14g
|
||||
|
||||
timestep 1.0
|
||||
|
||||
dump 1 all atom 10 dump.reax.rdx
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 1.9804 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -2047.6192801334 0 -2047.6192801334 1411.6115263466
|
||||
10 3.6258171813679 -2047.9367433642 0 -2047.7205859183 -299.36769970561
|
||||
20 3.4854376925069 -2048.0660279873 0 -2047.8582394332 475.16845315344
|
||||
30 2.5137625579087 -2047.6831945786 0 -2047.5333336047 -338.78447400608
|
||||
40 3.028268506362 -2047.8909509029 0 -2047.7104170389 30.336593968351
|
||||
50 1.9909740924203 -2047.6767143308 0 -2047.5580200191 -711.00589942496
|
||||
60 3.0218387059402 -2047.8022916718 0 -2047.6221411281 885.14836573571
|
||||
70 3.7978262058847 -2048.0109710832 0 -2047.7845591128 -398.03834475587
|
||||
80 3.7467426883643 -2047.9462376339 0 -2047.7228710687 225.47962761808
|
||||
90 2.6678278539028 -2047.7300185675 0 -2047.5709728059 -443.01207186006
|
||||
100 2.7677479999004 -2047.863150798 0 -2047.698148177 -203.18419576651
|
||||
Loop time of 0.609099 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Pair time (%) = 0.606263 (99.5345)
|
||||
Neigh time (%) = 0.00102758 (0.168706)
|
||||
Comm time (%) = 0.000760555 (0.124866)
|
||||
Outpt time (%) = 0.000743151 (0.122008)
|
||||
Other time (%) = 0.000304222 (0.0499463)
|
||||
|
||||
Nlocal: 21 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1110 ave 1110 max 1110 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1110
|
||||
Ave neighs/atom = 52.8571
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,60 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# REAX potential for RDX system
|
||||
# this run is equivalent to GRASP testreax
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
orthogonal box = (35 35 35) to (48 48 48)
|
||||
1 by 2 by 2 processor grid
|
||||
21 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 10
|
||||
thermo_modify format float %15.14g
|
||||
|
||||
timestep 1.0
|
||||
|
||||
dump 1 all atom 10 dump.reax.rdx
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 2.12595 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -2047.619198364 0 -2047.619198364 1411.6115014455
|
||||
10 3.6258172064233 -2047.9367430834 0 -2047.720585636 -299.36773853231
|
||||
20 3.4854376755222 -2048.0660277267 0 -2047.8582391737 475.16836372124
|
||||
30 2.5137625613646 -2047.6831945262 0 -2047.5333335521 -338.78451555999
|
||||
40 3.0282685107275 -2047.8909508952 0 -2047.7104170309 30.336594625277
|
||||
50 1.9909741168896 -2047.6767142995 0 -2047.5580199864 -711.00591844289
|
||||
60 3.0218388134802 -2047.802290215 0 -2047.6221396649 885.14839263854
|
||||
70 3.7978262741497 -2048.0109705523 0 -2047.7845585778 -398.03839906035
|
||||
80 3.7467427256751 -2047.9462376146 0 -2047.7228710472 225.47957554937
|
||||
90 2.6678279363425 -2047.7300185521 0 -2047.5709727857 -443.01208904133
|
||||
100 2.7677479912881 -2047.8631507982 0 -2047.6981481776 -203.18423218689
|
||||
Loop time of 0.971072 on 4 procs for 100 steps with 21 atoms
|
||||
|
||||
Pair time (%) = 0.740989 (76.3063)
|
||||
Neigh time (%) = 0.000376165 (0.0387371)
|
||||
Comm time (%) = 0.222863 (22.9503)
|
||||
Outpt time (%) = 0.00620872 (0.639368)
|
||||
Other time (%) = 0.000634015 (0.0652902)
|
||||
|
||||
Nlocal: 5.25 ave 14 max 0 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
Nghost: 355.5 ave 433 max 282 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
Neighs: 305 ave 784 max 0 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1220
|
||||
Ave neighs/atom = 58.0952
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,77 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 1 by 1 processor grid
|
||||
384 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
fix 2 all reax/bonds 25 bonds.reax.tatb
|
||||
|
||||
run 25
|
||||
Memory usage per processor = 6.47708 Mbytes
|
||||
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
|
||||
0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92
|
||||
1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
|
||||
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
|
||||
3 13.798172 -42912.254 -2080.9705 -44993.225 15.752687 -44977.472 356972.83
|
||||
4 24.486471 -42924.199 -2081.2402 -45005.44 27.954986 -44977.485 361762.17
|
||||
5 38.17262 -42939.494 -2081.5715 -45021.065 43.579781 -44977.486 367944.35
|
||||
6 54.814793 -42958.09 -2081.9816 -45040.072 62.579322 -44977.492 375525.24
|
||||
7 74.361854 -42980.094 -2082.471 -45062.565 84.89523 -44977.67 384488.11
|
||||
8 96.753115 -43005.107 -2083.0271 -45088.134 110.45822 -44977.676 394820.42
|
||||
9 121.91206 -43032.705 -2083.6636 -45116.369 139.18094 -44977.188 406680.23
|
||||
10 149.75446 -43063.797 -2084.3728 -45148.169 170.96721 -44977.202 419448.39
|
||||
11 180.18901 -43097.773 -2085.1571 -45182.93 205.71283 -44977.217 433126.48
|
||||
12 213.10176 -43134.679 -2086.0154 -45220.695 243.28768 -44977.407 447323.77
|
||||
13 248.35364 -43173.885 -2086.9466 -45260.832 283.533 -44977.299 461500.69
|
||||
14 285.77131 -43215.627 -2087.9519 -45303.579 326.25089 -44977.328 474776.65
|
||||
15 325.13312 -43259.523 -2089.0302 -45348.554 371.1883 -44977.365 485994.64
|
||||
16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.8
|
||||
17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06
|
||||
18 451.48082 -43400.279 -2092.6893 -45492.968 515.43319 -44977.535 489764.64
|
||||
19 494.65084 -43448.29 -2094.0467 -45542.336 564.71825 -44977.618 473698.75
|
||||
20 537.15237 -43495.483 -2095.4667 -45590.95 613.24013 -44977.71 445393.53
|
||||
21 578.07544 -43540.818 -2096.9514 -45637.77 659.95998 -44977.81 403759.01
|
||||
22 616.45505 -43583.188 -2098.4952 -45681.683 703.77607 -44977.907 349235.79
|
||||
23 651.3754 -43621.54 -2100.0897 -45721.629 743.64288 -44977.987 284158.55
|
||||
24 682.06338 -43654.313 -2101.7345 -45756.048 778.67782 -44977.37 211816.13
|
||||
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.29
|
||||
Loop time of 8.56957 on 1 procs for 25 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 8.4853 (99.0166)
|
||||
Neigh time (%) = 0.0746338 (0.870917)
|
||||
Comm time (%) = 0.00469947 (0.054839)
|
||||
Outpt time (%) = 0.00239658 (0.0279662)
|
||||
Other time (%) = 0.00254083 (0.0296494)
|
||||
|
||||
Nlocal: 384 ave 384 max 384 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7559 ave 7559 max 7559 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 286819 ave 286819 max 286819 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 286819
|
||||
Ave neighs/atom = 746.924
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,77 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 2 by 2 processor grid
|
||||
384 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
fix 2 all reax/bonds 25 bonds.reax.tatb
|
||||
|
||||
run 25
|
||||
Memory usage per processor = 3.08409 Mbytes
|
||||
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
|
||||
0 0 -42896.832 -2080.6292 -44977.461 0 -44977.461 350844.92
|
||||
1 1.5362502 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
|
||||
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
|
||||
3 13.798172 -42912.254 -2080.9675 -44993.222 15.752687 -44977.469 356972.83
|
||||
4 24.486472 -42924.199 -2081.2355 -45005.435 27.954986 -44977.48 361762.2
|
||||
5 38.17262 -42939.494 -2081.5705 -45021.065 43.579781 -44977.485 367944.29
|
||||
6 54.814793 -42958.09 -2081.9869 -45040.077 62.579322 -44977.498 375525.32
|
||||
7 74.361855 -42980.094 -2082.4697 -45062.564 84.89523 -44977.668 384488.1
|
||||
8 96.753116 -43005.107 -2083.0268 -45088.134 110.45822 -44977.676 394820.42
|
||||
9 121.91207 -43032.705 -2083.6626 -45116.368 139.18094 -44977.187 406680.22
|
||||
10 149.75446 -43063.797 -2084.3729 -45148.169 170.96721 -44977.202 419448.39
|
||||
11 180.18901 -43097.773 -2085.1566 -45182.929 205.71283 -44977.217 433126.49
|
||||
12 213.10176 -43134.679 -2086.015 -45220.694 243.28768 -44977.407 447323.76
|
||||
13 248.35364 -43173.885 -2086.9472 -45260.832 283.533 -44977.299 461500.69
|
||||
14 285.77131 -43215.627 -2087.9516 -45303.579 326.25089 -44977.328 474776.65
|
||||
15 325.13312 -43259.523 -2089.0296 -45348.553 371.18831 -44977.365 485994.64
|
||||
16 366.14805 -43305.244 -2090.1792 -45395.423 418.01302 -44977.41 493592.79
|
||||
17 408.43184 -43352.353 -2091.4 -45443.753 466.28631 -44977.466 495609.05
|
||||
18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64
|
||||
19 494.65084 -43448.29 -2094.0464 -45542.336 564.71825 -44977.618 473698.76
|
||||
20 537.15237 -43495.483 -2095.4688 -45590.952 613.24013 -44977.712 445393.41
|
||||
21 578.07545 -43540.818 -2096.9533 -45637.772 659.95998 -44977.812 403758.92
|
||||
22 616.45506 -43583.188 -2098.4958 -45681.684 703.77607 -44977.908 349235.77
|
||||
23 651.3754 -43621.54 -2100.0897 -45721.629 743.64289 -44977.987 284158.54
|
||||
24 682.06338 -43654.313 -2101.7345 -45756.048 778.67783 -44977.37 211816.12
|
||||
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.27
|
||||
Loop time of 4.40076 on 4 procs for 25 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 4.23042 (96.1294)
|
||||
Neigh time (%) = 0.0155674 (0.353743)
|
||||
Comm time (%) = 0.136804 (3.10864)
|
||||
Outpt time (%) = 0.0154271 (0.350556)
|
||||
Other time (%) = 0.00253874 (0.0576887)
|
||||
|
||||
Nlocal: 96 ave 96 max 96 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5118 ave 5118 max 5118 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 79731 ave 79731 max 79731 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 318924
|
||||
Ave neighs/atom = 830.531
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,77 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 1 by 1 processor grid
|
||||
384 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
fix 2 all reax/bonds 25 bonds.reax.tatb
|
||||
|
||||
run 25
|
||||
Memory usage per processor = 6.47708 Mbytes
|
||||
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
|
||||
0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92
|
||||
1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
|
||||
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
|
||||
3 13.798172 -42912.254 -2080.972 -44993.226 15.752687 -44977.473 356972.83
|
||||
4 24.486472 -42924.199 -2081.2291 -45005.429 27.954986 -44977.474 361762.21
|
||||
5 38.17262 -42939.494 -2081.5702 -45021.064 43.579781 -44977.484 367944.3
|
||||
6 54.814793 -42958.09 -2081.9826 -45040.073 62.579322 -44977.493 375525.26
|
||||
7 74.361855 -42980.094 -2082.4709 -45062.565 84.89523 -44977.67 384488.13
|
||||
8 96.753116 -43005.107 -2083.0283 -45088.136 110.45822 -44977.677 394820.43
|
||||
9 121.91207 -43032.705 -2083.6628 -45116.368 139.18094 -44977.187 406680.23
|
||||
10 149.75446 -43063.797 -2084.3729 -45148.169 170.96721 -44977.202 419448.39
|
||||
11 180.18901 -43097.773 -2085.1571 -45182.93 205.71283 -44977.217 433126.49
|
||||
12 213.10176 -43134.679 -2086.0156 -45220.695 243.28768 -44977.407 447323.77
|
||||
13 248.35364 -43173.885 -2086.9467 -45260.832 283.533 -44977.299 461500.69
|
||||
14 285.77131 -43215.627 -2087.9521 -45303.579 326.25089 -44977.329 474776.65
|
||||
15 325.13312 -43259.523 -2089.0298 -45348.553 371.18831 -44977.365 485994.64
|
||||
16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.79
|
||||
17 408.43184 -43352.353 -2091.399 -45443.752 466.28631 -44977.465 495609.07
|
||||
18 451.48082 -43400.279 -2092.6887 -45492.968 515.43319 -44977.535 489764.65
|
||||
19 494.65084 -43448.29 -2094.0461 -45542.336 564.71825 -44977.617 473698.77
|
||||
20 537.15237 -43495.483 -2095.4684 -45590.952 613.24013 -44977.711 445393.43
|
||||
21 578.07545 -43540.818 -2096.9528 -45637.771 659.95998 -44977.811 403758.93
|
||||
22 616.45506 -43583.188 -2098.4957 -45681.684 703.77607 -44977.908 349235.78
|
||||
23 651.3754 -43621.54 -2100.0898 -45721.629 743.64289 -44977.987 284158.54
|
||||
24 682.06338 -43654.313 -2101.7365 -45756.05 778.67782 -44977.372 211816.01
|
||||
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.28
|
||||
Loop time of 8.55995 on 1 procs for 25 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 8.47478 (99.005)
|
||||
Neigh time (%) = 0.0753508 (0.880271)
|
||||
Comm time (%) = 0.0046823 (0.0547001)
|
||||
Outpt time (%) = 0.00254488 (0.0297301)
|
||||
Other time (%) = 0.00259209 (0.0302816)
|
||||
|
||||
Nlocal: 384 ave 384 max 384 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7559 ave 7559 max 7559 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 286819 ave 286819 max 286819 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 286819
|
||||
Ave neighs/atom = 746.924
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,77 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 2 by 2 processor grid
|
||||
384 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
fix 2 all reax/bonds 25 bonds.reax.tatb
|
||||
|
||||
run 25
|
||||
Memory usage per processor = 3.08409 Mbytes
|
||||
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
|
||||
0 0 -42896.832 -2080.63 -44977.462 0 -44977.462 350844.92
|
||||
1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
|
||||
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
|
||||
3 13.798172 -42912.254 -2080.9747 -44993.229 15.752687 -44977.476 356972.84
|
||||
4 24.486471 -42924.199 -2081.2367 -45005.436 27.954986 -44977.481 361762.2
|
||||
5 38.17262 -42939.494 -2081.5706 -45021.065 43.579781 -44977.485 367944.29
|
||||
6 54.814793 -42958.09 -2081.9856 -45040.076 62.579322 -44977.496 375525.32
|
||||
7 74.361854 -42980.094 -2082.4699 -45062.564 84.895229 -44977.669 384488.1
|
||||
8 96.753115 -43005.107 -2083.0269 -45088.134 110.45822 -44977.676 394820.42
|
||||
9 121.91206 -43032.705 -2083.6625 -45116.368 139.18094 -44977.187 406680.22
|
||||
10 149.75446 -43063.797 -2084.3733 -45148.17 170.96721 -44977.203 419448.39
|
||||
11 180.18901 -43097.773 -2085.1566 -45182.929 205.71283 -44977.217 433126.49
|
||||
12 213.10176 -43134.679 -2086.0156 -45220.695 243.28768 -44977.407 447323.77
|
||||
13 248.35364 -43173.885 -2086.9471 -45260.832 283.533 -44977.299 461500.69
|
||||
14 285.77131 -43215.627 -2087.9516 -45303.579 326.25089 -44977.328 474776.65
|
||||
15 325.13312 -43259.523 -2089.0296 -45348.553 371.18831 -44977.365 485994.64
|
||||
16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.8
|
||||
17 408.43184 -43352.353 -2091.399 -45443.752 466.28631 -44977.465 495609.07
|
||||
18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64
|
||||
19 494.65084 -43448.29 -2094.0465 -45542.336 564.71825 -44977.618 473698.76
|
||||
20 537.15237 -43495.483 -2095.4684 -45590.952 613.24013 -44977.711 445393.43
|
||||
21 578.07544 -43540.818 -2096.9533 -45637.772 659.95998 -44977.812 403758.92
|
||||
22 616.45505 -43583.188 -2098.4935 -45681.682 703.77607 -44977.906 349235.91
|
||||
23 651.3754 -43621.54 -2100.09 -45721.63 743.64288 -44977.987 284158.52
|
||||
24 682.06338 -43654.313 -2101.7343 -45756.047 778.67782 -44977.37 211816.15
|
||||
25 708.05182 -43682.322 -2103.4223 -45785.744 808.34754 -44977.397 138937.26
|
||||
Loop time of 4.44994 on 4 procs for 25 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 4.27994 (96.1796)
|
||||
Neigh time (%) = 0.0157052 (0.352931)
|
||||
Comm time (%) = 0.134869 (3.03081)
|
||||
Outpt time (%) = 0.0168065 (0.37768)
|
||||
Other time (%) = 0.00262457 (0.0589799)
|
||||
|
||||
Nlocal: 96 ave 96 max 96 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5118 ave 5118 max 5118 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 79731 ave 79731 max 79731 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 318924
|
||||
Ave neighs/atom = 830.531
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -159,7 +159,7 @@ Step Temp E_pair E_mol TotEng Press
|
|||
3600 16734.939 1.0821936 0 5269.4891 12.173591
|
||||
3650 16738.808 -0.13663195 0 5269.4882 12.027009
|
||||
3700 16738.602 -0.070934367 0 5269.4889 12.025288
|
||||
3750 16737.731 0.20706556 0 5269.4927 12.061948
|
||||
3750 16737.731 0.20706557 0 5269.4927 12.061948
|
||||
3800 16738.578 -0.05582043 0 5269.4965 12.035665
|
||||
3850 16738.471 -0.016307928 0 5269.5024 12.035302
|
||||
3900 16738.449 -0.0058182199 0 5269.5059 12.035401
|
||||
|
|
@ -253,8 +253,8 @@ Step Temp E_pair E_mol TotEng Press
|
|||
8300 16738.471 0 0 5269.5187 12.011719
|
||||
8350 16738.472 0 0 5269.5189 12.011723
|
||||
8400 16738.472 0 0 5269.519 12.01172
|
||||
8450 16738.473 -0.0003969066 0 5269.5189 12.011706
|
||||
8500 16738.481 -0.0034646801 0 5269.5182 12.011643
|
||||
8450 16738.473 -0.00039690661 0 5269.5189 12.011706
|
||||
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
|
||||
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
|
||||
8600 16738.474 -0.00076532814 0 5269.5189 12.011681
|
||||
8650 16738.474 0 0 5269.5197 12.011699
|
||||
|
|
@ -274,24 +274,24 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9350 16738.48 0 0 5269.5214 12.011744
|
||||
9400 16738.48 0 0 5269.5215 12.011732
|
||||
9450 16738.48 0 0 5269.5216 12.011715
|
||||
9500 16738.481 -0.00037652441 0 5269.5216 12.011692
|
||||
9500 16738.481 -0.0003765244 0 5269.5216 12.011692
|
||||
9550 16738.493 -0.0053156161 0 5269.5203 12.011611
|
||||
9600 16738.549 -0.026814371 0 5269.5163 12.011415
|
||||
9650 16738.765 -0.10191524 0 5269.5092 12.011013
|
||||
9700 16735.041 1.0589895 0 5269.4979 12.062708
|
||||
9750 16738.013 0.13550067 0 5269.5101 11.407245
|
||||
9800 16738.512 -0.011620329 0 5269.5201 11.394973
|
||||
9850 16738.489 -0.00067270563 0 5269.5237 11.395098
|
||||
9900 16738.489 -0.00024984585 0 5269.5242 11.395084
|
||||
9750 16738.013 0.13550073 0 5269.5101 11.407245
|
||||
9800 16738.512 -0.011620328 0 5269.5201 11.394973
|
||||
9850 16738.489 -0.00067270555 0 5269.5237 11.395098
|
||||
9900 16738.489 -0.00024984581 0 5269.5242 11.395084
|
||||
9950 16738.49 0 0 5269.5245 11.395076
|
||||
10000 16738.49 0 0 5269.5246 11.395075
|
||||
Loop time of 0.242874 on 1 procs for 10000 steps with 81 atoms
|
||||
Loop time of 0.245113 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0153801 (6.33256)
|
||||
Neigh time (%) = 0.0417671 (17.197)
|
||||
Comm time (%) = 0.0170486 (7.01952)
|
||||
Outpt time (%) = 0.0298922 (12.3077)
|
||||
Other time (%) = 0.138786 (57.1432)
|
||||
Pair time (%) = 0.0155518 (6.34475)
|
||||
Neigh time (%) = 0.0417056 (17.0149)
|
||||
Comm time (%) = 0.017818 (7.26929)
|
||||
Outpt time (%) = 0.029613 (12.0814)
|
||||
Other time (%) = 0.140424 (57.2897)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -136,7 +136,7 @@ Step Temp E_pair E_mol TotEng Press
|
|||
2450 16738.464 -0.0023259756 0 5269.514 14.510746
|
||||
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
|
||||
2550 16738.581 -0.044940117 0 5269.5085 14.510315
|
||||
2600 16738.427 -7.9722858e-05 0 5269.5046 14.510657
|
||||
2600 16738.427 -7.972286e-05 0 5269.5046 14.510657
|
||||
2650 16733.017 1.705148 0 5269.5067 14.596295
|
||||
2700 16738.761 -0.10614946 0 5269.5038 14.499584
|
||||
2750 16733.973 1.4038179 0 5269.5064 14.598107
|
||||
|
|
@ -158,8 +158,8 @@ Step Temp E_pair E_mol TotEng Press
|
|||
3550 16713.405 7.846062 0 5269.4737 12.389816
|
||||
3600 16734.939 1.0821936 0 5269.4891 12.173591
|
||||
3650 16738.808 -0.13663195 0 5269.4882 12.027009
|
||||
3700 16738.602 -0.070934366 0 5269.4889 12.025288
|
||||
3750 16737.731 0.20706556 0 5269.4927 12.061948
|
||||
3700 16738.602 -0.070934367 0 5269.4889 12.025288
|
||||
3750 16737.731 0.20706557 0 5269.4927 12.061948
|
||||
3800 16738.578 -0.05582043 0 5269.4965 12.035665
|
||||
3850 16738.471 -0.016307928 0 5269.5024 12.035302
|
||||
3900 16738.449 -0.0058182199 0 5269.5059 12.035401
|
||||
|
|
@ -253,10 +253,10 @@ Step Temp E_pair E_mol TotEng Press
|
|||
8300 16738.471 0 0 5269.5187 12.011719
|
||||
8350 16738.472 0 0 5269.5189 12.011723
|
||||
8400 16738.472 0 0 5269.519 12.01172
|
||||
8450 16738.473 -0.00039690659 0 5269.5189 12.011706
|
||||
8500 16738.481 -0.0034646801 0 5269.5182 12.011643
|
||||
8550 16738.483 -0.0045307409 0 5269.5178 12.01162
|
||||
8600 16738.474 -0.00076532815 0 5269.5189 12.011681
|
||||
8450 16738.473 -0.00039690662 0 5269.5189 12.011706
|
||||
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
|
||||
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
|
||||
8600 16738.474 -0.00076532813 0 5269.5189 12.011681
|
||||
8650 16738.474 0 0 5269.5197 12.011699
|
||||
8700 16738.475 0 0 5269.5199 12.011715
|
||||
8750 16738.475 0 0 5269.52 12.011732
|
||||
|
|
@ -274,24 +274,24 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9350 16738.48 0 0 5269.5214 12.011744
|
||||
9400 16738.48 0 0 5269.5215 12.011732
|
||||
9450 16738.48 0 0 5269.5216 12.011715
|
||||
9500 16738.481 -0.00037652443 0 5269.5216 12.011692
|
||||
9550 16738.493 -0.0053156163 0 5269.5203 12.011611
|
||||
9600 16738.549 -0.026814373 0 5269.5163 12.011415
|
||||
9650 16738.765 -0.10191524 0 5269.5092 12.011013
|
||||
9700 16735.041 1.0589901 0 5269.4979 12.062708
|
||||
9750 16738.013 0.13550062 0 5269.5101 11.407245
|
||||
9500 16738.481 -0.0003765244 0 5269.5216 12.011692
|
||||
9550 16738.493 -0.0053156161 0 5269.5203 12.011611
|
||||
9600 16738.549 -0.026814371 0 5269.5163 12.011415
|
||||
9650 16738.765 -0.10191523 0 5269.5092 12.011013
|
||||
9700 16735.041 1.0589893 0 5269.4979 12.062708
|
||||
9750 16738.013 0.13550079 0 5269.5101 11.407245
|
||||
9800 16738.512 -0.011620328 0 5269.5201 11.394973
|
||||
9850 16738.489 -0.00067270547 0 5269.5237 11.395098
|
||||
9900 16738.489 -0.00024984583 0 5269.5242 11.395084
|
||||
9850 16738.489 -0.00067270553 0 5269.5237 11.395098
|
||||
9900 16738.489 -0.00024984578 0 5269.5242 11.395084
|
||||
9950 16738.49 0 0 5269.5245 11.395076
|
||||
10000 16738.49 0 0 5269.5246 11.395075
|
||||
Loop time of 3.77074 on 4 procs for 10000 steps with 81 atoms
|
||||
Loop time of 3.76413 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.00814396 (0.215978)
|
||||
Neigh time (%) = 0.017525 (0.464762)
|
||||
Comm time (%) = 2.80206 (74.3106)
|
||||
Outpt time (%) = 0.142776 (3.78643)
|
||||
Other time (%) = 0.800234 (21.2222)
|
||||
Pair time (%) = 0.00836694 (0.222281)
|
||||
Neigh time (%) = 0.0187159 (0.497216)
|
||||
Comm time (%) = 2.75211 (73.1141)
|
||||
Outpt time (%) = 0.140274 (3.7266)
|
||||
Other time (%) = 0.844661 (22.4398)
|
||||
|
||||
Nlocal: 20.25 ave 38 max 3 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
|
|
@ -0,0 +1,306 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 1 by 1 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 36 45
|
||||
10 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 9 bodies, 8 joints, 81 atoms
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.70328 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
||||
50 13679.637 1404.2468 0 3684.1863 12.446066
|
||||
100 16777.225 888.87665 0 3685.0808 -31.828677
|
||||
150 19595.365 418.45042 0 3684.3446 40.709078
|
||||
200 18524.188 596.47273 0 3683.8375 -0.8159371
|
||||
250 21015.789 180.96521 0 3683.5967 -10.042469
|
||||
300 20785.513 219.25314 0 3683.5053 2.6452719
|
||||
350 21072.46 171.2554 0 3683.3321 7.0609024
|
||||
400 19956.414 356.36381 0 3682.4328 19.320259
|
||||
450 20724.42 227.73284 0 3681.8028 8.1259249
|
||||
500 20152.578 322.71466 0 3681.4777 5.4929878
|
||||
550 20017.022 345.29701 0 3681.4673 5.4661666
|
||||
600 17897.743 698.72196 0 3681.6791 3.2854742
|
||||
650 17297.758 796.60256 0 3679.5623 15.191113
|
||||
700 18581.934 584.29715 0 3681.2861 5.1588289
|
||||
750 21774.158 52.821062 0 3681.8474 -10.775664
|
||||
800 21604.055 81.188546 0 3681.8644 -3.2045742
|
||||
850 17821.483 711.53827 0 3681.7854 7.4384279
|
||||
900 21033.292 175.98127 0 3681.5299 -16.345167
|
||||
950 20968.166 186.59847 0 3681.2929 -2.330456
|
||||
1000 20490.66 266.19375 0 3681.3037 11.787982
|
||||
1050 20222.396 310.94072 0 3681.34 -8.3459539
|
||||
1100 21321.687 127.61533 0 3681.2299 -1.2184716
|
||||
1150 20849.582 206.01696 0 3680.9472 -0.86699128
|
||||
1200 21815.003 45.317411 0 3681.1512 1.5988314
|
||||
1250 18655.437 572.41453 0 3681.654 10.06408
|
||||
1300 20780.781 217.3651 0 3680.8286 6.0538613
|
||||
1350 20558.971 254.36486 0 3680.8601 -3.6773909
|
||||
1400 21485.029 99.812878 0 3680.6511 -16.185476
|
||||
1450 21771.107 52.15963 0 3680.6775 -2.4756665
|
||||
1500 21520.949 93.503894 0 3680.3286 2.1023576
|
||||
1550 21351.418 121.68135 0 3680.2511 5.515991
|
||||
1600 20778.805 216.92184 0 3680.0559 15.089195
|
||||
1650 21477.637 100.21861 0 3679.8247 -1.1045435
|
||||
1700 18501.333 596.48019 0 3680.0357 -15.679753
|
||||
1750 18563.639 587.34833 0 3681.2882 33.532275
|
||||
1800 19110.179 494.82437 0 3679.8543 18.024066
|
||||
1850 21364.184 119.23664 0 3679.9339 2.5290486
|
||||
1900 20146.607 322.15196 0 3679.9197 5.7315448
|
||||
1950 20692.671 231.25334 0 3680.0319 4.297781
|
||||
2000 20943.905 189.11203 0 3679.7629 -22.644315
|
||||
2050 19667.921 401.85257 0 3679.8394 3.6245116
|
||||
2100 20280.245 299.79467 0 3679.8355 7.4805416
|
||||
2150 19181.426 483.59356 0 3680.498 22.628517
|
||||
2200 21300.763 130.60419 0 3680.7314 4.7084861
|
||||
2250 20485.71 266.8445 0 3681.1294 -8.6528765
|
||||
2300 18650.247 572.72596 0 3681.1005 -5.2588622
|
||||
2350 21514.872 95.389358 0 3681.2014 -9.3766026
|
||||
2400 21464.017 103.93919 0 3681.2753 -29.502923
|
||||
2450 20104.665 331.50772 0 3682.2852 35.530505
|
||||
2500 20768.699 220.94747 0 3682.3974 -12.382718
|
||||
2550 20474.476 269.8309 0 3682.2435 -22.601282
|
||||
2600 21462.922 105.12338 0 3682.2771 -10.137895
|
||||
2650 20938.842 192.54497 0 3682.3519 4.976155
|
||||
2700 18604.089 582.03799 0 3682.7195 21.990828
|
||||
2750 21184.248 151.46203 0 3682.17 -8.6423554
|
||||
2800 21525.385 94.582968 0 3682.1471 -6.4679832
|
||||
2850 18614.698 579.55541 0 3682.005 16.879889
|
||||
2900 20766.017 220.9412 0 3681.944 6.0675076
|
||||
2950 20866.735 204.22266 0 3682.0118 5.5391341
|
||||
3000 17825.523 711.72832 0 3682.6489 45.323056
|
||||
3050 19727.886 394.01838 0 3681.9994 4.5396273
|
||||
3100 20185.832 317.79283 0 3682.0982 10.108668
|
||||
3150 21019.791 178.6322 0 3681.9308 10.003636
|
||||
3200 21229.953 143.56002 0 3681.8855 -0.97434809
|
||||
3250 20473.122 268.51787 0 3680.7049 12.55376
|
||||
3300 18333.322 626.87453 0 3682.4283 15.355535
|
||||
3350 21238.336 142.36604 0 3682.0886 2.0657689
|
||||
3400 20490.484 267.03278 0 3682.1135 8.3788197
|
||||
3450 21803.945 47.977663 0 3681.9685 -6.1929877
|
||||
3500 21384.982 117.59875 0 3681.7624 -7.2450054
|
||||
3550 20222.68 311.28304 0 3681.7296 -3.1364401
|
||||
3600 20112.252 329.6107 0 3681.6527 -5.0793671
|
||||
3650 20898.22 198.595 0 3681.6317 -3.775415
|
||||
3700 20858.376 205.14765 0 3681.5437 -9.4089654
|
||||
3750 20526.641 260.59348 0 3681.7004 5.4684308
|
||||
3800 21837.985 42.007027 0 3681.6712 -1.7663833
|
||||
3850 21335.494 125.67642 0 3681.5922 2.6761702
|
||||
3900 21247.57 140.25459 0 3681.5162 2.1569887
|
||||
3950 21245.295 140.54255 0 3681.4251 -7.2422669
|
||||
4000 19821.285 377.16323 0 3680.7107 19.498099
|
||||
4050 20562.418 254.40154 0 3681.4711 -0.79137705
|
||||
4100 21660.173 71.484017 0 3681.5129 -2.3230116
|
||||
4150 20877.277 201.73878 0 3681.285 -1.8378576
|
||||
4200 20001.727 347.88922 0 3681.5103 8.3916263
|
||||
4250 19702.902 397.65875 0 3681.4757 -1.9350489
|
||||
4300 19454.252 439.11247 0 3681.4879 -1.9841374
|
||||
4350 20692.117 232.81882 0 3681.505 -14.984472
|
||||
4400 20922.502 194.60156 0 3681.6853 -11.095981
|
||||
4450 20893.237 199.41826 0 3681.6244 2.1831997
|
||||
4500 20993.824 182.65736 0 3681.628 3.7732572
|
||||
4550 21455.967 105.74866 0 3681.7431 -7.4932348
|
||||
4600 19614.5 412.18443 0 3681.2678 21.302681
|
||||
4650 19008.999 510.90971 0 3679.0761 22.632779
|
||||
4700 19224.389 477.66417 0 3681.7289 -6.8321263
|
||||
4750 21613.384 79.409006 0 3681.6396 -19.859198
|
||||
4800 19380.2 451.43705 0 3681.4704 -17.129364
|
||||
4850 20993.765 182.59217 0 3681.553 1.4371711
|
||||
4900 21655.482 72.513204 0 3681.7602 -2.5527408
|
||||
4950 20839.282 208.00786 0 3681.2216 5.9621819
|
||||
5000 17226.994 812.16817 0 3683.3338 28.814125
|
||||
5050 21717.705 62.311486 0 3681.929 1.6956893
|
||||
5100 20602.289 248.36863 0 3682.0835 4.1483126
|
||||
5150 21797.82 49.19253 0 3682.1625 -3.4289865
|
||||
5200 18298.414 632.25032 0 3681.986 -19.265493
|
||||
5250 20248.158 308.20145 0 3682.8944 14.602762
|
||||
5300 20972.698 186.36037 0 3681.8101 -8.6993727
|
||||
5350 21102.468 164.56032 0 3681.6384 -7.0987424
|
||||
5400 20129.504 326.77381 0 3681.6912 2.320202
|
||||
5450 20566.266 253.87432 0 3681.5853 1.6926503
|
||||
5500 19721.771 393.62796 0 3680.5898 12.133857
|
||||
5550 21250.043 139.54862 0 3681.2225 6.9561993
|
||||
5600 16967.617 852.54859 0 3680.4848 -25.517774
|
||||
5650 19189.88 482.00564 0 3680.3189 -16.034814
|
||||
5700 19890.322 365.71578 0 3680.7694 7.6081957
|
||||
5750 21837.921 41.379798 0 3681.0334 -8.8104668
|
||||
5800 19966.877 352.9918 0 3680.8046 -17.501443
|
||||
5850 21340.404 124.32071 0 3681.0548 2.0852534
|
||||
5900 19699.785 397.85488 0 3681.1524 -33.252713
|
||||
5950 19951.875 355.96621 0 3681.2788 24.287127
|
||||
6000 20299.079 297.91614 0 3681.0961 -7.690864
|
||||
6050 20455.903 271.54434 0 3680.8615 -7.7191717
|
||||
6100 18209.344 646.12398 0 3681.0147 4.2591925
|
||||
6150 19003.116 513.93507 0 3681.1211 25.199363
|
||||
6200 19092.196 499.31769 0 3681.3504 -7.2453763
|
||||
6250 21493.607 99.104496 0 3681.3724 -9.6918574
|
||||
6300 21398.382 114.90484 0 3681.3018 -9.5907179
|
||||
6350 19536.848 425.1853 0 3681.3266 -0.075583281
|
||||
6400 20187.06 316.55732 0 3681.0673 13.616466
|
||||
6450 19039.844 508.39462 0 3681.7019 5.4465994
|
||||
6500 21496.827 98.619361 0 3681.4239 -3.0009932
|
||||
6550 20245.402 306.20084 0 3680.4345 -7.6269585
|
||||
6600 19876.072 368.12715 0 3680.8058 -6.6413512
|
||||
6650 19099.199 496.90345 0 3680.1033 -10.675835
|
||||
6700 18634.236 575.67327 0 3681.3792 -4.23727
|
||||
6750 20031.593 342.71234 0 3681.3112 3.3339764
|
||||
6800 18030.421 677.12532 0 3682.1954 42.41686
|
||||
6850 21231.916 143.11122 0 3681.7639 -1.8329912
|
||||
6900 16242.679 974.55951 0 3681.6727 -11.846744
|
||||
6950 20597.631 248.50119 0 3681.4397 -2.7964013
|
||||
7000 21103.311 164.71254 0 3681.9311 -5.9226764
|
||||
7050 21302.72 131.38471 0 3681.838 -4.768566
|
||||
7100 20719.885 228.60537 0 3681.9196 -13.882147
|
||||
7150 20630.971 243.69039 0 3682.1855 -9.4793803
|
||||
7200 21221.373 145.54505 0 3682.4405 3.880351
|
||||
7250 21463.605 105.36495 0 3682.6324 2.3885695
|
||||
7300 20393.407 283.06008 0 3681.9612 -12.506527
|
||||
7350 19276.396 470.18406 0 3682.9167 -15.721872
|
||||
7400 19965.259 355.30365 0 3682.8468 -6.5093643
|
||||
7450 21758.776 56.39313 0 3682.8558 -2.4087306
|
||||
7500 18730.831 560.92042 0 3682.7256 12.265908
|
||||
7550 16772.528 888.51267 0 3683.934 29.839598
|
||||
7600 21291.135 133.67324 0 3682.1957 0.89792099
|
||||
7650 21799.811 49.225918 0 3682.5278 -5.9719636
|
||||
7700 19945.016 358.21938 0 3682.3888 8.7440045
|
||||
7750 20384.65 284.74003 0 3682.1816 7.7373293
|
||||
7800 19582.443 418.37792 0 3682.1185 -4.1644066
|
||||
7850 14191.822 1319.5888 0 3684.8925 2.7800485
|
||||
7900 18460.49 605.93446 0 3682.6828 7.5234716
|
||||
7950 19597.324 416.77504 0 3682.9957 -6.2934294
|
||||
8000 21379.527 119.57795 0 3682.8324 2.9945719
|
||||
8050 20845.204 208.53073 0 3682.7315 11.803821
|
||||
8100 20251.386 307.73452 0 3682.9655 15.843155
|
||||
8150 21003.36 182.75246 0 3683.3125 -5.7997823
|
||||
8200 21236.175 143.88659 0 3683.249 -14.554141
|
||||
8250 21127.077 161.6893 0 3682.8688 -4.5927234
|
||||
8300 20219.131 313.51628 0 3683.3715 14.242385
|
||||
8350 20283.932 303.55207 0 3684.2074 -1.0993016
|
||||
8400 14379.962 1293.7805 0 3690.4408 76.614411
|
||||
8450 20300.189 301.17351 0 3684.5384 -2.4690083
|
||||
8500 20579.084 254.12289 0 3683.9702 -20.149749
|
||||
8550 21099.34 167.40895 0 3683.9655 -8.7010972
|
||||
8600 20662.241 240.11903 0 3683.8258 -7.5491117
|
||||
8650 17850.556 707.68966 0 3682.7823 5.191887
|
||||
8700 21527.425 96.360941 0 3684.265 -4.4795025
|
||||
8750 19108.88 499.55585 0 3684.3691 -25.029331
|
||||
8800 20508.711 266.32471 0 3684.4432 -11.768125
|
||||
8850 20772.896 222.58739 0 3684.7368 2.9908751
|
||||
8900 20160.349 324.86092 0 3684.9191 1.3920937
|
||||
8950 20625.281 247.14594 0 3684.6928 -10.340683
|
||||
9000 19648.597 409.8598 0 3684.626 -6.9026217
|
||||
9050 21138.794 161.58999 0 3684.7223 0.69075401
|
||||
9100 19446.257 442.788 0 3683.8308 10.463021
|
||||
9150 19856.946 374.97075 0 3684.4617 3.4489797
|
||||
9200 21609.99 82.834331 0 3684.4994 -3.1512038
|
||||
9250 21557.779 91.498069 0 3684.4612 -5.6782444
|
||||
9300 19582.322 420.85016 0 3684.5705 4.8140283
|
||||
9350 19640.93 410.65326 0 3684.1416 -8.6377626
|
||||
9400 21499.59 101.02245 0 3684.2874 2.610297
|
||||
9450 18667.988 572.86378 0 3684.1951 12.532751
|
||||
9500 16798.714 883.82086 0 3683.6065 6.9797935
|
||||
9550 21089.694 168.9538 0 3683.9028 -1.7183692
|
||||
9600 18288.694 635.7684 0 3683.8841 29.450626
|
||||
9650 20150.345 325.44073 0 3683.8316 -1.8201405
|
||||
9700 21855.775 41.738359 0 3684.3675 -11.533088
|
||||
9750 21588.199 86.347678 0 3684.3808 1.2334285
|
||||
9800 20899.439 200.13257 0 3683.3724 2.7674597
|
||||
9850 20833.4 212.12955 0 3684.3628 -17.341767
|
||||
9900 18911.197 532.51433 0 3684.3806 4.5867368
|
||||
9950 17823.874 713.96562 0 3684.6112 17.586616
|
||||
10000 18547.184 593.7475 0 3684.9448 18.289264
|
||||
Loop time of 7.188 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.270555 (3.76398)
|
||||
Neigh time (%) = 0.127232 (1.77006)
|
||||
Comm time (%) = 0.0177963 (0.247583)
|
||||
Outpt time (%) = 0.0308633 (0.429372)
|
||||
Other time (%) = 6.74156 (93.789)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 78 ave 78 max 78 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1117 ave 1117 max 1117 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1117
|
||||
Ave neighs/atom = 13.7901
|
||||
Neighbor list builds = 991
|
||||
Dangerous builds = 927
|
||||
|
|
@ -0,0 +1,306 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 2 by 2 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 36 45
|
||||
10 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 9 bodies, 8 joints, 81 atoms
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.66715 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
||||
50 13679.637 1404.2468 0 3684.1863 12.446066
|
||||
100 16777.225 888.87665 0 3685.0808 -31.828677
|
||||
150 19595.365 418.45042 0 3684.3446 40.709078
|
||||
200 18524.188 596.47273 0 3683.8375 -0.8159371
|
||||
250 21015.789 180.96521 0 3683.5967 -10.042469
|
||||
300 20785.513 219.25314 0 3683.5053 2.6452719
|
||||
350 21072.46 171.2554 0 3683.3321 7.0609024
|
||||
400 19956.414 356.36381 0 3682.4328 19.320259
|
||||
450 20724.42 227.73284 0 3681.8028 8.1259249
|
||||
500 20152.578 322.71466 0 3681.4777 5.4929878
|
||||
550 20017.022 345.29701 0 3681.4673 5.4661666
|
||||
600 17897.743 698.72196 0 3681.6791 3.2854742
|
||||
650 17297.758 796.60256 0 3679.5623 15.191113
|
||||
700 18581.934 584.29715 0 3681.2861 5.1588289
|
||||
750 21774.158 52.821062 0 3681.8474 -10.775664
|
||||
800 21604.055 81.188546 0 3681.8644 -3.2045743
|
||||
850 17821.483 711.53827 0 3681.7854 7.4384277
|
||||
900 21033.292 175.98127 0 3681.5299 -16.345167
|
||||
950 20968.166 186.59847 0 3681.2929 -2.330456
|
||||
1000 20490.66 266.19375 0 3681.3037 11.787983
|
||||
1050 20222.396 310.94072 0 3681.34 -8.3459539
|
||||
1100 21321.687 127.61533 0 3681.2299 -1.2184717
|
||||
1150 20849.582 206.01695 0 3680.9472 -0.86699149
|
||||
1200 21815.003 45.317414 0 3681.1512 1.5988314
|
||||
1250 18655.437 572.41453 0 3681.654 10.064078
|
||||
1300 20780.781 217.36506 0 3680.8286 6.0538614
|
||||
1350 20558.971 254.36483 0 3680.8601 -3.6773949
|
||||
1400 21485.029 99.812918 0 3680.6511 -16.185473
|
||||
1450 21771.107 52.159612 0 3680.6775 -2.4756672
|
||||
1500 21520.948 93.503927 0 3680.3286 2.1023576
|
||||
1550 21351.418 121.68136 0 3680.2511 5.5159944
|
||||
1600 20778.805 216.92178 0 3680.0559 15.089189
|
||||
1650 21477.638 100.21835 0 3679.8247 -1.104575
|
||||
1700 18501.339 596.47914 0 3680.0357 -15.67968
|
||||
1750 18563.643 587.34778 0 3681.2882 33.532208
|
||||
1800 19110.185 494.82346 0 3679.8543 18.024046
|
||||
1850 21364.19 119.23551 0 3679.9339 2.5291101
|
||||
1900 20146.625 322.14891 0 3679.9197 5.7313338
|
||||
1950 20692.673 231.25313 0 3680.0319 4.2977799
|
||||
2000 20943.903 189.11247 0 3679.7629 -22.64511
|
||||
2050 19668.052 401.8307 0 3679.8394 3.6251977
|
||||
2100 20280.44 299.76202 0 3679.8353 7.4807951
|
||||
2150 19181.861 483.52185 0 3680.4987 22.620622
|
||||
2200 21300.172 130.70342 0 3680.7322 4.7102443
|
||||
2250 20486.913 266.64442 0 3681.1299 -8.6458457
|
||||
2300 18653.027 572.26391 0 3681.1018 -5.2635159
|
||||
2350 21513.552 95.610092 0 3681.2021 -9.3625621
|
||||
2400 21466.226 103.5721 0 3681.2765 -29.560111
|
||||
2450 20100.224 332.25127 0 3682.2886 35.738713
|
||||
2500 20764.495 221.65088 0 3682.4001 -12.466719
|
||||
2550 20436.558 276.16697 0 3682.2599 -22.417896
|
||||
2600 21466.421 104.54383 0 3682.2806 -10.079734
|
||||
2650 20818.841 212.55486 0 3682.3617 5.1296424
|
||||
2700 18566.09 588.30634 0 3682.6546 22.284023
|
||||
2750 20785.598 217.95478 0 3682.2211 -8.0249122
|
||||
2800 21039.895 175.54429 0 3682.1935 -7.0764191
|
||||
2850 16833.765 876.81641 0 3682.4439 33.045984
|
||||
2900 19316.915 462.65845 0 3682.1443 7.9387523
|
||||
2950 20539.995 258.69676 0 3682.0292 2.0068501
|
||||
3000 20618.521 245.74832 0 3682.1685 -0.17465964
|
||||
3050 18676.2 569.7615 0 3682.4615 -6.5647966
|
||||
3100 19275.207 469.35107 0 3681.8856 -2.0438241
|
||||
3150 18546.545 590.9925 0 3682.0833 11.076497
|
||||
3200 20537.777 259.07579 0 3682.0386 10.619919
|
||||
3250 20457.361 272.79279 0 3682.353 -0.51808338
|
||||
3300 19938.928 359.03731 0 3682.192 -4.3702356
|
||||
3350 21653.021 73.366978 0 3682.2037 -0.64700807
|
||||
3400 20502.085 264.91433 0 3681.9285 -9.0284947
|
||||
3450 19964.063 354.66015 0 3682.0041 11.708182
|
||||
3500 19749.771 389.98871 0 3681.6172 4.3404985
|
||||
3550 20150.491 323.69184 0 3682.1071 -1.1274774
|
||||
3600 21129.281 160.46162 0 3682.0085 -7.7325499
|
||||
3650 21213.734 146.18403 0 3681.8063 -4.9238973
|
||||
3700 21054.384 172.69517 0 3681.7591 2.9949051
|
||||
3750 21130.694 159.46294 0 3681.2452 -4.5868816
|
||||
3800 21388.933 117.05872 0 3681.881 -9.9552464
|
||||
3850 21389.666 116.87246 0 3681.8167 -3.1666659
|
||||
3900 19786.081 383.85693 0 3681.5371 -0.46202464
|
||||
3950 20326.368 294.364 0 3682.092 10.249119
|
||||
4000 21346.923 124.20853 0 3682.029 1.6690854
|
||||
4050 21079.676 168.99963 0 3682.279 -9.4593928
|
||||
4100 21363.847 121.88561 0 3682.5267 -3.4424161
|
||||
4150 19183.8 484.96147 0 3682.2615 5.2890083
|
||||
4200 20791.738 217.24966 0 3682.5393 1.6610313
|
||||
4250 17934.932 693.16127 0 3682.3166 21.873883
|
||||
4300 19100.574 498.18729 0 3681.6163 21.532237
|
||||
4350 19413.018 446.7793 0 3682.2823 -4.2704314
|
||||
4400 17789.211 718.33426 0 3683.2027 1.0379415
|
||||
4450 20026.629 345.43781 0 3683.2093 4.4263168
|
||||
4500 21214.613 147.74957 0 3683.5185 -10.125688
|
||||
4550 17453.453 775.3037 0 3684.2125 19.510346
|
||||
4600 21160.696 156.77399 0 3683.5566 -10.636755
|
||||
4650 21050.559 175.09442 0 3683.5209 -19.428387
|
||||
4700 21061.479 173.26537 0 3683.5119 -20.275579
|
||||
4750 17355.204 790.87199 0 3683.4059 20.610078
|
||||
4800 19915.606 364.53225 0 3683.7999 3.6606859
|
||||
4850 19075.265 504.50956 0 3683.7203 8.2624176
|
||||
4900 20398.346 284.20642 0 3683.9308 -17.640173
|
||||
4950 21455.333 107.74714 0 3683.636 -1.4815448
|
||||
5000 21803.806 49.676765 0 3683.6444 -1.9327346
|
||||
5050 21270.151 138.50256 0 3683.5277 3.6741411
|
||||
5100 21344.115 126.08528 0 3683.4379 3.8214176
|
||||
5150 19851.636 374.97428 0 3683.5803 8.4959073
|
||||
5200 21269.861 138.55429 0 3683.5311 -10.046801
|
||||
5250 20122.191 329.4988 0 3683.1973 7.9973529
|
||||
5300 20629.403 245.02266 0 3683.2566 11.224167
|
||||
5350 17486.113 770.10951 0 3684.4617 19.232203
|
||||
5400 20539.122 260.42053 0 3683.6075 5.724931
|
||||
5450 21051.992 175.02291 0 3683.6882 -15.710252
|
||||
5500 20572.816 254.78624 0 3683.5889 -16.748213
|
||||
5550 21085.555 169.5693 0 3683.8284 -13.545513
|
||||
5600 18645.009 576.79786 0 3684.2993 -7.359725
|
||||
5650 17932.73 695.1821 0 3683.9704 18.841602
|
||||
5700 19546.079 426.25178 0 3683.9315 -20.621489
|
||||
5750 21575.582 88.089167 0 3684.0196 -5.2988961
|
||||
5800 20032.517 345.33849 0 3684.0913 12.407223
|
||||
5850 19069.621 505.21294 0 3683.483 10.367615
|
||||
5900 20357.783 290.8963 0 3683.8602 11.460709
|
||||
5950 18522.82 597.06926 0 3684.2059 1.862711
|
||||
6000 19770.703 388.63596 0 3683.7531 -0.62125248
|
||||
6050 20623.177 247.07831 0 3684.2744 9.4434999
|
||||
6100 21371.961 122.34719 0 3684.3407 -4.5620096
|
||||
6150 19718.833 397.95819 0 3684.4303 -4.6370712
|
||||
6200 18974.167 522.06882 0 3684.43 -10.000411
|
||||
6250 20513.505 265.51966 0 3684.4372 2.1426034
|
||||
6300 18878.388 538.07714 0 3684.4752 -3.1510397
|
||||
6350 19906.24 365.06588 0 3682.7725 17.634509
|
||||
6400 19234.003 479.1683 0 3684.8354 -6.8421851
|
||||
6450 19480.068 438.53752 0 3685.2155 -16.330551
|
||||
6500 21488.068 103.90497 0 3685.2496 -1.1499613
|
||||
6550 19704.115 401.37601 0 3685.3952 4.8407704
|
||||
6600 16160.554 992.86664 0 3686.2924 39.944615
|
||||
6650 18144.619 661.35803 0 3685.4612 -6.9898339
|
||||
6700 20301.647 301.90959 0 3685.5174 -7.6049367
|
||||
6750 18885.038 538.448 0 3685.9543 -3.076798
|
||||
6800 19503.855 435.38872 0 3686.0313 -2.2485025
|
||||
6850 19385.64 454.91989 0 3685.86 -0.0759232
|
||||
6900 20856.736 209.45465 0 3685.5774 -8.1212742
|
||||
6950 21716.629 66.118907 0 3685.5571 -9.1550128
|
||||
7000 18468.583 608.57701 0 3686.6741 3.8034064
|
||||
7050 17634.381 747.04592 0 3686.1094 -9.5418161
|
||||
7100 17671.756 741.96232 0 3687.255 22.917025
|
||||
7150 18939.806 529.7642 0 3686.3986 -1.7348736
|
||||
7200 20103.862 334.46887 0 3685.1125 0.34212898
|
||||
7250 20172.71 324.53739 0 3686.6557 0.28140655
|
||||
7300 21392.036 120.70631 0 3686.0457 -15.765626
|
||||
7350 16726.998 898.9567 0 3686.7896 0.43542251
|
||||
7400 21373.039 124.30972 0 3686.4829 1.8080855
|
||||
7450 18367.86 625.13687 0 3686.4468 15.850153
|
||||
7500 21174.781 157.23552 0 3686.3656 -5.2377101
|
||||
7550 21208.96 151.16226 0 3685.989 -3.5986807
|
||||
7600 17765.788 724.95333 0 3685.918 3.3435356
|
||||
7650 21479.236 106.00709 0 3685.8797 5.732363
|
||||
7700 20405.328 285.33441 0 3686.2224 5.828716
|
||||
7750 17449.335 778.04936 0 3686.2718 23.475442
|
||||
7800 18030.088 680.18419 0 3685.1989 -4.4005429
|
||||
7850 18570.223 591.01494 0 3686.0522 6.655923
|
||||
7900 19743.667 395.73146 0 3686.3427 1.0995739
|
||||
7950 17309.575 802.50065 0 3687.4298 -46.431929
|
||||
8000 19672.052 405.90454 0 3684.5799 -5.457018
|
||||
8050 19110.55 501.79127 0 3686.8829 5.6863626
|
||||
8100 21119.314 165.69583 0 3685.5814 6.3942847
|
||||
8150 20528.471 264.51363 0 3685.9254 1.8258403
|
||||
8200 19553.161 427.00121 0 3685.8614 -2.1148285
|
||||
8250 18892.698 537.91423 0 3686.6972 4.3847822
|
||||
8300 21559.093 92.988331 0 3686.1706 -2.1441266
|
||||
8350 20011.866 350.65095 0 3685.9619 1.2954833
|
||||
8400 20784.827 222.10359 0 3686.2415 6.2853985
|
||||
8450 21868.691 41.95956 0 3686.7413 -21.73077
|
||||
8500 20400.247 288.08029 0 3688.1214 3.1558853
|
||||
8550 21230.347 149.36743 0 3687.7586 -3.6975876
|
||||
8600 20770.116 225.65263 0 3687.3387 3.7091985
|
||||
8650 20453.778 280.33113 0 3689.2941 -7.6434625
|
||||
8700 18802.607 553.564 0 3687.3318 20.945278
|
||||
8750 21421.573 119.26157 0 3689.5238 -0.27999108
|
||||
8800 17467.218 778.1177 0 3689.3207 6.9874055
|
||||
8850 20064.486 345.29943 0 3689.3804 4.8733067
|
||||
8900 20361.162 295.58384 0 3689.1108 -3.6494355
|
||||
8950 19182.708 492.1496 0 3689.2676 -18.578745
|
||||
9000 19614.169 420.49878 0 3689.5269 2.0109712
|
||||
9050 20297.654 306.61685 0 3689.5592 -7.5845308
|
||||
9100 17728.861 734.75303 0 3689.5631 6.992158
|
||||
9150 19368.182 461.99664 0 3690.027 -1.3316402
|
||||
9200 20124.551 335.66705 0 3689.7588 9.5476072
|
||||
9250 20651.629 247.34676 0 3689.2849 1.8792858
|
||||
9300 21089.973 174.47538 0 3689.4709 2.2075541
|
||||
9350 21398.505 122.65289 0 3689.0704 1.065375
|
||||
9400 19641.531 415.86361 0 3689.4521 8.7608941
|
||||
9450 20178.988 326.61553 0 3689.7802 6.5896652
|
||||
9500 21322.2 136.29143 0 3689.9915 -0.72654013
|
||||
9550 20837.756 217.39769 0 3690.357 7.6997212
|
||||
9600 20075.558 344.63892 0 3690.5652 10.473357
|
||||
9650 21416.489 121.1964 0 3690.6112 -3.8331485
|
||||
9700 21529.069 102.81269 0 3690.9908 -2.7482273
|
||||
9750 21069.024 179.64368 0 3691.1476 -0.2994866
|
||||
9800 20960.595 197.81453 0 3691.247 -7.1909854
|
||||
9850 18883.265 543.68016 0 3690.891 -5.8186477
|
||||
9900 20366.727 296.67851 0 3691.1331 -5.1227088
|
||||
9950 21816.937 54.938291 0 3691.0944 -6.4660984
|
||||
10000 21202.37 156.85546 0 3690.5838 -8.323298
|
||||
Loop time of 11.1337 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0890721 (0.800021)
|
||||
Neigh time (%) = 0.0443236 (0.398102)
|
||||
Comm time (%) = 3.04706 (27.3679)
|
||||
Outpt time (%) = 0.1393 (1.25116)
|
||||
Other time (%) = 7.81396 (70.1828)
|
||||
|
||||
Nlocal: 20.25 ave 81 max 0 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 33.25 ave 82 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 219.5 ave 878 max 0 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 878
|
||||
Ave neighs/atom = 10.8395
|
||||
Neighbor list builds = 993
|
||||
Dangerous builds = 949
|
||||
|
|
@ -1,306 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 1 by 1 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 36 45
|
||||
10 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 9 bodies, 8 joints, 81 atoms
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.70328 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
||||
50 13679.637 1404.2468 0 3684.1863 12.446066
|
||||
100 16777.225 888.87665 0 3685.0808 -31.828677
|
||||
150 19595.365 418.45042 0 3684.3446 40.709078
|
||||
200 18524.188 596.47273 0 3683.8375 -0.8159371
|
||||
250 21015.789 180.96521 0 3683.5967 -10.042469
|
||||
300 20785.513 219.25314 0 3683.5053 2.6452719
|
||||
350 21072.46 171.2554 0 3683.3321 7.0609024
|
||||
400 19956.414 356.36381 0 3682.4328 19.320259
|
||||
450 20724.42 227.73284 0 3681.8028 8.1259249
|
||||
500 20152.578 322.71466 0 3681.4777 5.4929878
|
||||
550 20017.022 345.29701 0 3681.4673 5.4661666
|
||||
600 17897.743 698.72196 0 3681.6791 3.2854742
|
||||
650 17297.758 796.60256 0 3679.5623 15.191113
|
||||
700 18581.934 584.29715 0 3681.2861 5.1588289
|
||||
750 21774.158 52.821062 0 3681.8474 -10.775664
|
||||
800 21604.055 81.188546 0 3681.8644 -3.2045743
|
||||
850 17821.483 711.53827 0 3681.7854 7.4384277
|
||||
900 21033.292 175.98127 0 3681.5299 -16.345167
|
||||
950 20968.166 186.59847 0 3681.2929 -2.330456
|
||||
1000 20490.66 266.19375 0 3681.3037 11.787983
|
||||
1050 20222.396 310.94072 0 3681.34 -8.3459539
|
||||
1100 21321.687 127.61533 0 3681.2299 -1.2184717
|
||||
1150 20849.582 206.01695 0 3680.9472 -0.86699149
|
||||
1200 21815.003 45.317414 0 3681.1512 1.5988314
|
||||
1250 18655.437 572.41453 0 3681.654 10.064078
|
||||
1300 20780.781 217.36507 0 3680.8286 6.0538616
|
||||
1350 20558.971 254.36482 0 3680.8601 -3.6773953
|
||||
1400 21485.029 99.812921 0 3680.6511 -16.185473
|
||||
1450 21771.107 52.15961 0 3680.6775 -2.4756673
|
||||
1500 21520.948 93.503926 0 3680.3286 2.1023577
|
||||
1550 21351.418 121.68137 0 3680.2511 5.5159947
|
||||
1600 20778.805 216.92177 0 3680.0559 15.089188
|
||||
1650 21477.638 100.21836 0 3679.8247 -1.1045742
|
||||
1700 18501.339 596.47916 0 3680.0357 -15.679679
|
||||
1750 18563.642 587.34789 0 3681.2882 33.53221
|
||||
1800 19110.185 494.8234 0 3679.8543 18.024047
|
||||
1850 21364.191 119.23543 0 3679.9339 2.5291097
|
||||
1900 20146.627 322.14858 0 3679.9197 5.7313185
|
||||
1950 20692.672 231.25332 0 3680.0319 4.2977747
|
||||
2000 20943.904 189.11229 0 3679.7629 -22.645118
|
||||
2050 19668.058 401.8298 0 3679.8394 3.6251799
|
||||
2100 20280.442 299.76157 0 3679.8353 7.4807895
|
||||
2150 19181.854 483.52299 0 3680.4987 22.620535
|
||||
2200 21300.162 130.70525 0 3680.7322 4.7102567
|
||||
2250 20486.948 266.63856 0 3681.1299 -8.645617
|
||||
2300 18653.145 572.24428 0 3681.1018 -5.2637694
|
||||
2350 21513.521 95.615166 0 3681.2021 -9.3621252
|
||||
2400 21466.273 103.56429 0 3681.2765 -29.561439
|
||||
2450 20100.086 332.27439 0 3682.2887 35.745178
|
||||
2500 20764.384 221.6694 0 3682.4001 -12.469215
|
||||
2550 20435.636 276.32104 0 3682.2603 -22.41345
|
||||
2600 21466.443 104.54014 0 3682.2807 -10.078462
|
||||
2650 20813.884 213.38106 0 3682.3617 5.1419485
|
||||
2700 18565.501 588.40046 0 3682.6507 22.275657
|
||||
2750 20769.76 220.59385 0 3682.2204 -7.9304099
|
||||
2800 21014.35 179.80288 0 3682.1946 -7.0714386
|
||||
2850 16780.444 885.71086 0 3682.4515 33.327109
|
||||
2900 19301.711 465.19486 0 3682.1466 7.9488604
|
||||
2950 20512.279 263.32376 0 3682.037 2.2691755
|
||||
3000 20616.386 246.10536 0 3682.1698 -0.87560484
|
||||
3050 18546.175 591.46309 0 3682.4922 -3.563201
|
||||
3100 18589.568 584.13363 0 3682.395 -1.4433707
|
||||
3150 20313.633 296.70715 0 3682.3127 5.0252684
|
||||
3200 19324.457 461.67431 0 3682.4171 -0.29955759
|
||||
3250 21515.748 96.273451 0 3682.2314 0.46353372
|
||||
3300 20101.661 331.90071 0 3682.1776 4.3088543
|
||||
3350 18503.393 597.99615 0 3681.8949 1.5805082
|
||||
3400 19244.218 474.12808 0 3681.4977 9.9736162
|
||||
3450 20440.714 275.18246 0 3681.9682 7.5888252
|
||||
3500 19184.658 485.02691 0 3682.4699 1.080181
|
||||
3550 20811.39 213.54898 0 3682.1141 -8.7881254
|
||||
3600 18282.078 635.00903 0 3682.022 -13.693383
|
||||
3650 17410.555 780.2866 0 3682.0458 -3.1631566
|
||||
3700 15750.477 1057.3064 0 3682.3859 45.727704
|
||||
3750 19562.836 421.07779 0 3681.5505 0.00056675794
|
||||
3800 18898.305 530.58368 0 3680.3011 -15.039302
|
||||
3850 20669.98 235.8331 0 3680.8298 -16.034069
|
||||
3900 19680.004 401.17798 0 3681.1787 6.3384156
|
||||
3950 18711.084 562.3823 0 3680.8962 0.68109414
|
||||
4000 21192.725 149.74067 0 3681.8615 -3.6868572
|
||||
4050 17818.626 712.22624 0 3681.9972 -23.806685
|
||||
4100 16574.851 919.48098 0 3681.9562 -3.3600075
|
||||
4150 21214.106 146.18774 0 3681.8721 2.7822122
|
||||
4200 19709.923 397.26964 0 3682.2568 23.638764
|
||||
4250 20988.614 184.16183 0 3682.2641 5.6467392
|
||||
4300 21077.245 169.45414 0 3682.3284 -3.2759267
|
||||
4350 18277.342 636.18259 0 3682.4062 1.1352386
|
||||
4400 18488.177 600.07191 0 3681.4347 2.5369004
|
||||
4450 19815.536 379.47225 0 3682.0615 -7.589101
|
||||
4500 20535.901 259.16275 0 3681.8129 -1.1505361
|
||||
4550 19480.188 435.47431 0 3682.1723 10.418166
|
||||
4600 20163.968 321.1522 0 3681.8135 3.5491588
|
||||
4650 21245.344 140.74399 0 3681.6346 -9.0022793
|
||||
4700 19839.13 375.18705 0 3681.7087 6.9271776
|
||||
4750 18390.547 616.78565 0 3681.8769 1.2873012
|
||||
4800 19461.935 438.17504 0 3681.8308 -0.24779292
|
||||
4850 18580.433 583.20736 0 3679.9462 10.15968
|
||||
4900 21197.138 148.91446 0 3681.7708 1.4637295
|
||||
4950 20624.65 244.13833 0 3681.5799 2.016093
|
||||
5000 16136.434 992.86482 0 3682.2705 33.241782
|
||||
5050 19460.401 437.60007 0 3681.0003 -25.703635
|
||||
5100 20564.687 252.20769 0 3679.6556 6.2923966
|
||||
5150 18775.592 551.99046 0 3681.2559 -19.910467
|
||||
5200 17221.891 808.29471 0 3678.6098 -13.507697
|
||||
5250 16826.206 876.56509 0 3680.9328 3.4329372
|
||||
5300 20268.599 301.83666 0 3679.9366 13.804455
|
||||
5350 20793.551 215.4013 0 3680.9931 4.6113121
|
||||
5400 20835.003 208.24189 0 3680.7425 6.769571
|
||||
5450 21231.898 142.36703 0 3681.0167 -9.1840288
|
||||
5500 21770.447 52.883524 0 3681.2913 -15.581402
|
||||
5550 20640.647 241.05037 0 3681.1582 7.1067478
|
||||
5600 20334.25 292.48318 0 3681.5249 12.383931
|
||||
5650 21918.294 28.527054 0 3681.5761 -11.715275
|
||||
5700 19864.155 370.63971 0 3681.3321 -5.2498493
|
||||
5750 19557.161 421.88326 0 3681.4101 10.266535
|
||||
5800 21269.731 136.5163 0 3681.4715 -10.278869
|
||||
5850 21217.567 144.87176 0 3681.133 -0.80004201
|
||||
5900 20918.58 195.24343 0 3681.6734 -8.150687
|
||||
5950 21562.393 87.966931 0 3681.6991 -7.0807503
|
||||
6000 21737.026 58.960399 0 3681.798 0.35986633
|
||||
6050 17665.146 736.87753 0 3681.0686 5.2353386
|
||||
6100 21598.518 82.139112 0 3681.8921 -1.2295188
|
||||
6150 18494 598.69844 0 3681.0318 -0.20557276
|
||||
6200 21389.01 117.09447 0 3681.9295 -3.924552
|
||||
6250 16832.48 875.20604 0 3680.6194 9.2758218
|
||||
6300 20843.101 207.89957 0 3681.7497 -19.64557
|
||||
6350 21327.871 127.43496 0 3682.0802 4.7716132
|
||||
6400 21608.557 80.648525 0 3682.0746 -4.5491082
|
||||
6450 21032.73 176.63135 0 3682.0864 3.6489024
|
||||
6500 20344.987 290.8943 0 3681.7254 9.8516499
|
||||
6550 19678.626 402.78527 0 3682.5563 -1.8297694
|
||||
6600 17295.165 800.41146 0 3682.9389 3.6350738
|
||||
6650 20548.144 257.97873 0 3682.6693 -42.05301
|
||||
6700 21960.005 22.701541 0 3682.7024 -0.95498029
|
||||
6750 21729.937 61.096002 0 3682.7522 4.8631652
|
||||
6800 18818.035 546.40671 0 3682.7459 21.54246
|
||||
6850 21180.871 152.66411 0 3682.8092 0.94209582
|
||||
6900 21017.832 180.10147 0 3683.0734 -4.8512515
|
||||
6950 20249.329 308.2243 0 3683.1124 -2.6970441
|
||||
7000 16804.378 881.69654 0 3682.4261 1.8674304
|
||||
7050 20279.639 302.9926 0 3682.9324 2.2882089
|
||||
7100 21600.318 82.43581 0 3682.4888 -0.71486428
|
||||
7150 16021.959 1012.5955 0 3682.9219 56.58285
|
||||
7200 21585.896 84.669721 0 3682.319 1.060683
|
||||
7250 21866.085 38.36431 0 3682.7118 -20.485419
|
||||
7300 21718.518 62.967065 0 3682.7201 -15.805437
|
||||
7350 18342.257 626.05933 0 3683.1022 -3.043995
|
||||
7400 17585.563 752.4367 0 3683.3638 -15.498606
|
||||
7450 14528.846 1262.5094 0 3683.9838 21.254966
|
||||
7500 15820.666 1048.1264 0 3684.904 25.125876
|
||||
7550 17630.095 744.07477 0 3682.4239 39.589015
|
||||
7600 19755.97 390.01252 0 3682.6742 9.5527462
|
||||
7650 21458.765 106.39492 0 3682.8557 -9.936815
|
||||
7700 20195.194 317.14575 0 3683.0115 4.7293356
|
||||
7750 18732.191 560.63272 0 3682.6646 29.587235
|
||||
7800 19116.166 496.9194 0 3682.9471 8.01901
|
||||
7850 20280.124 302.81132 0 3682.8321 -11.043326
|
||||
7900 21584.811 85.465061 0 3682.9335 -20.236362
|
||||
7950 19984.439 352.33839 0 3683.0782 -1.5496264
|
||||
8000 18125.139 661.57474 0 3682.4312 -4.8267022
|
||||
8050 19855.454 373.83997 0 3683.0824 -22.955733
|
||||
8100 20400.376 282.70579 0 3682.7684 2.0217495
|
||||
8150 20845.356 208.15672 0 3682.3827 -4.1597311
|
||||
8200 20205.92 314.8131 0 3682.4664 -5.9347186
|
||||
8250 18738.9 560.91355 0 3684.0635 2.0453533
|
||||
8300 18607.944 580.69362 0 3682.0176 8.2163881
|
||||
8350 16196.778 985.05148 0 3684.5144 8.3636546
|
||||
8400 17585.741 752.82214 0 3683.779 -19.614442
|
||||
8450 19511.86 430.32203 0 3682.2986 5.0608865
|
||||
8500 20344.705 291.77489 0 3682.559 8.8918697
|
||||
8550 19569.705 421.04089 0 3682.6585 8.4785194
|
||||
8600 20289.223 300.95145 0 3682.4886 -3.9742259
|
||||
8650 20379.787 286.55509 0 3683.1863 2.4827334
|
||||
8700 21154.115 157.61851 0 3683.3043 -16.912866
|
||||
8750 21472.217 104.41783 0 3683.1206 -21.300046
|
||||
8800 21760.162 55.671759 0 3682.3654 -0.75786283
|
||||
8850 20692.844 232.77873 0 3681.5861 6.3078965
|
||||
8900 20153.783 322.18497 0 3681.1488 8.7099041
|
||||
8950 19227.235 476.49095 0 3681.0302 7.8953617
|
||||
9000 20017.406 344.69787 0 3680.9322 4.6812502
|
||||
9050 21920.802 27.552335 0 3681.0194 -10.804625
|
||||
9100 15935.584 1026.2618 0 3682.1926 22.793783
|
||||
9150 21442.198 106.89206 0 3680.5917 -11.609027
|
||||
9200 19035.95 507.80063 0 3680.459 -4.9227937
|
||||
9250 20697.672 230.59419 0 3680.2062 -15.921697
|
||||
9300 19859.816 369.18531 0 3679.1546 13.040337
|
||||
9350 21181.669 149.7683 0 3680.0465 -15.76144
|
||||
9400 20944.752 188.76152 0 3679.5535 -2.2751162
|
||||
9450 20241.642 305.75441 0 3679.3615 4.6023616
|
||||
9500 17745.73 721.6338 0 3679.2554 5.0753949
|
||||
9550 18246.781 638.2829 0 3679.413 1.0522421
|
||||
9600 20638.149 239.65443 0 3679.3459 4.3928288
|
||||
9650 18215.957 643.21932 0 3679.2121 24.221766
|
||||
9700 20328.363 290.95626 0 3679.0168 -0.15311046
|
||||
9750 20900.251 195.40818 0 3678.7834 -7.254656
|
||||
9800 20740.739 221.81279 0 3678.6027 -0.25607258
|
||||
9850 21538.915 88.737884 0 3678.5571 1.9528485
|
||||
9900 19690.077 396.95803 0 3678.6375 1.6169288
|
||||
9950 20574.352 249.26902 0 3678.3277 5.9594646
|
||||
10000 20861.51 201.85286 0 3678.7712 -0.64028741
|
||||
Loop time of 7.25454 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.282433 (3.89319)
|
||||
Neigh time (%) = 0.125768 (1.73364)
|
||||
Comm time (%) = 0.0171874 (0.236919)
|
||||
Outpt time (%) = 0.0308504 (0.425257)
|
||||
Other time (%) = 6.7983 (93.711)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 72 ave 72 max 72 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1038 ave 1038 max 1038 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1038
|
||||
Ave neighs/atom = 12.8148
|
||||
Neighbor list builds = 991
|
||||
Dangerous builds = 926
|
||||
|
|
@ -1,306 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 2 by 2 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 36 45
|
||||
10 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 9 bodies, 8 joints, 81 atoms
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.66715 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
||||
50 13679.637 1404.2468 0 3684.1863 12.446066
|
||||
100 16777.225 888.87665 0 3685.0808 -31.828677
|
||||
150 19595.365 418.45042 0 3684.3446 40.709078
|
||||
200 18524.188 596.47273 0 3683.8375 -0.8159371
|
||||
250 21015.789 180.96521 0 3683.5967 -10.042469
|
||||
300 20785.513 219.25314 0 3683.5053 2.6452719
|
||||
350 21072.46 171.2554 0 3683.3321 7.0609024
|
||||
400 19956.414 356.36381 0 3682.4328 19.320259
|
||||
450 20724.42 227.73284 0 3681.8028 8.1259249
|
||||
500 20152.578 322.71466 0 3681.4777 5.4929878
|
||||
550 20017.022 345.29701 0 3681.4673 5.4661666
|
||||
600 17897.743 698.72196 0 3681.6791 3.2854742
|
||||
650 17297.758 796.60256 0 3679.5623 15.191113
|
||||
700 18581.934 584.29715 0 3681.2861 5.1588289
|
||||
750 21774.158 52.821062 0 3681.8474 -10.775664
|
||||
800 21604.055 81.188546 0 3681.8644 -3.2045743
|
||||
850 17821.483 711.53827 0 3681.7854 7.4384277
|
||||
900 21033.292 175.98127 0 3681.5299 -16.345167
|
||||
950 20968.166 186.59847 0 3681.2929 -2.330456
|
||||
1000 20490.66 266.19375 0 3681.3037 11.787983
|
||||
1050 20222.396 310.94072 0 3681.34 -8.3459539
|
||||
1100 21321.687 127.61533 0 3681.2299 -1.2184717
|
||||
1150 20849.582 206.01695 0 3680.9472 -0.86699147
|
||||
1200 21815.003 45.317414 0 3681.1512 1.5988314
|
||||
1250 18655.437 572.41453 0 3681.654 10.064078
|
||||
1300 20780.781 217.36507 0 3680.8286 6.0538616
|
||||
1350 20558.971 254.36483 0 3680.8601 -3.6773951
|
||||
1400 21485.029 99.812918 0 3680.6511 -16.185473
|
||||
1450 21771.107 52.15961 0 3680.6775 -2.4756673
|
||||
1500 21520.948 93.503924 0 3680.3286 2.1023577
|
||||
1550 21351.418 121.68137 0 3680.2511 5.5159946
|
||||
1600 20778.805 216.92178 0 3680.0559 15.089188
|
||||
1650 21477.638 100.21838 0 3679.8247 -1.1045721
|
||||
1700 18501.339 596.47923 0 3680.0357 -15.679684
|
||||
1750 18563.642 587.34794 0 3681.2882 33.532214
|
||||
1800 19110.185 494.82345 0 3679.8543 18.024048
|
||||
1850 21364.191 119.23549 0 3679.9339 2.5291055
|
||||
1900 20146.626 322.14873 0 3679.9197 5.7313299
|
||||
1950 20692.671 231.25337 0 3680.0319 4.2977739
|
||||
2000 20943.904 189.11223 0 3679.7629 -22.645065
|
||||
2050 19668.05 401.83114 0 3679.8394 3.6251299
|
||||
2100 20280.429 299.76377 0 3679.8353 7.4807724
|
||||
2150 19181.824 483.52803 0 3680.4987 22.621058
|
||||
2200 21300.2 130.69877 0 3680.7321 4.7101388
|
||||
2250 20486.872 266.65126 0 3681.1298 -8.64606
|
||||
2300 18652.975 572.27254 0 3681.1017 -5.2634974
|
||||
2350 21513.607 95.600862 0 3681.202 -9.3630049
|
||||
2400 21466.13 103.58801 0 3681.2764 -29.557768
|
||||
2450 20100.368 332.22709 0 3682.2885 35.732014
|
||||
2500 20764.657 221.62387 0 3682.4 -12.463862
|
||||
2550 20438.076 275.91333 0 3682.2592 -22.425852
|
||||
2600 21466.132 104.59173 0 3682.2805 -10.082268
|
||||
2650 20822.428 211.95671 0 3682.3614 5.127481
|
||||
2700 18565.278 588.44551 0 3682.6584 22.293432
|
||||
2750 20797.862 215.91059 0 3682.2209 -8.1063144
|
||||
2800 21059.469 172.28051 0 3682.1921 -7.0844003
|
||||
2850 16872.586 870.34211 0 3682.4398 32.849964
|
||||
2900 19328.831 460.66814 0 3682.1399 7.9281931
|
||||
2950 20586.345 250.96712 0 3682.0246 1.7396391
|
||||
3000 20611.491 246.91122 0 3682.1598 0.15773191
|
||||
3050 18708.556 564.3119 0 3682.4045 -8.7956783
|
||||
3100 19495.833 432.52761 0 3681.8332 -2.1653832
|
||||
3150 19519.49 428.89092 0 3682.1393 4.0100548
|
||||
3200 20944.893 191.20605 0 3682.0216 11.871543
|
||||
3250 21146.02 157.83687 0 3682.1735 -4.7375853
|
||||
3300 20265.669 304.00917 0 3681.6207 -17.157191
|
||||
3350 21869.083 37.329716 0 3682.1769 1.4108575
|
||||
3400 21255.354 139.32181 0 3681.8809 1.2422306
|
||||
3450 20561.221 254.99337 0 3681.8635 -2.7886134
|
||||
3500 19336.164 459.33327 0 3682.0272 -9.8731549
|
||||
3550 18542.312 591.07728 0 3681.4627 15.77161
|
||||
3600 18730.537 560.14948 0 3681.9057 10.217264
|
||||
3650 20873.396 203.06221 0 3681.9616 -28.564248
|
||||
3700 21436.606 109.16145 0 3681.9292 -21.061612
|
||||
3750 18675.966 569.02439 0 3681.6855 11.64657
|
||||
3800 20436.375 275.84131 0 3681.9038 -5.9290461
|
||||
3850 18328.137 628.10932 0 3682.7989 14.246278
|
||||
3900 19024.623 511.1793 0 3681.9498 14.007294
|
||||
3950 19466.443 437.78895 0 3682.1961 12.682242
|
||||
4000 21202.262 148.49308 0 3682.2035 0.47453452
|
||||
4050 21732.696 60.300584 0 3682.4166 3.5393138
|
||||
4100 21261.101 138.98135 0 3682.4981 -2.3688202
|
||||
4150 21039.305 176.06896 0 3682.6198 -7.3850759
|
||||
4200 20861.193 205.8717 0 3682.7372 -5.9549501
|
||||
4250 20727.806 227.85881 0 3682.4931 -4.9378024
|
||||
4300 21240.72 142.99909 0 3683.1191 6.0140859
|
||||
4350 20278.96 303.68016 0 3683.5068 18.008787
|
||||
4400 21571.464 89.217978 0 3684.462 -8.2541517
|
||||
4450 20945.879 194.34119 0 3685.3211 -10.755909
|
||||
4500 19357.576 459.20233 0 3685.4651 -1.1662243
|
||||
4550 20070.673 340.02546 0 3685.1377 8.1832489
|
||||
4600 18365.334 624.41217 0 3685.3011 11.456111
|
||||
4650 21054.585 175.93533 0 3685.0329 4.0987465
|
||||
4700 20453.567 274.95682 0 3683.8846 18.963024
|
||||
4750 21099.159 168.60809 0 3685.1346 -11.855465
|
||||
4800 21158.189 159.18204 0 3685.5469 -17.31802
|
||||
4850 18094.578 669.72236 0 3685.4853 40.180964
|
||||
4900 20034.808 346.31522 0 3685.45 4.1804507
|
||||
4950 18429.609 611.87316 0 3683.4747 -8.6927733
|
||||
5000 17101.392 834.83641 0 3685.0685 29.261971
|
||||
5050 19972.453 356.73256 0 3685.4746 -23.478596
|
||||
5100 20409.248 283.96903 0 3685.5103 -15.62688
|
||||
5150 18619.464 582.41194 0 3685.656 27.596644
|
||||
5200 21091.026 170.5616 0 3685.7327 -2.1985242
|
||||
5250 19646.432 411.12533 0 3685.5307 5.3421684
|
||||
5300 16532.264 929.93501 0 3685.3123 3.6084684
|
||||
5350 18936.014 529.38477 0 3685.3872 5.7677833
|
||||
5400 19076.138 505.98075 0 3685.337 -3.5638094
|
||||
5450 18054.685 676.72364 0 3685.8378 -21.232447
|
||||
5500 19888.218 369.90928 0 3684.6123 -7.2785968
|
||||
5550 19490.999 436.65981 0 3685.1597 7.9038749
|
||||
5600 19100.952 502.38941 0 3685.8814 14.985758
|
||||
5650 21651.913 76.978971 0 3685.6312 -1.0194868
|
||||
5700 21567.956 90.782103 0 3685.4415 -4.4649746
|
||||
5750 20856.197 208.52372 0 3684.5565 4.8535252
|
||||
5800 19843.284 377.984 0 3685.198 12.062532
|
||||
5850 21790.829 54.281667 0 3686.0866 -3.2023915
|
||||
5900 18902.646 535.37059 0 3685.8116 10.894118
|
||||
5950 21829.087 48.387859 0 3686.5691 2.2039614
|
||||
6000 21245.256 145.52299 0 3686.399 6.2974108
|
||||
6050 21751.287 61.184407 0 3686.3988 -0.1980726
|
||||
6100 19043.424 513.07185 0 3686.9759 9.8533553
|
||||
6150 21901.252 36.150127 0 3686.3587 -7.0300867
|
||||
6200 20949.233 194.29786 0 3685.8366 8.4342445
|
||||
6250 20899.339 202.11234 0 3685.3354 -2.5050622
|
||||
6300 21319.283 132.94251 0 3686.1564 -1.6810321
|
||||
6350 21831.692 48.011342 0 3686.6267 -2.4722049
|
||||
6400 21456.882 110.75974 0 3686.9068 -3.5310241
|
||||
6450 21270.92 141.72151 0 3686.8749 -43.058347
|
||||
6500 20362.334 292.29277 0 3686.0151 -4.4931124
|
||||
6550 18532.916 596.57491 0 3685.3942 3.980097
|
||||
6600 19297.139 470.28434 0 3686.4742 -2.9651136
|
||||
6650 17192.426 820.51306 0 3685.9173 -12.722339
|
||||
6700 20048.902 344.57156 0 3686.0552 5.4710406
|
||||
6750 19514.781 433.21286 0 3685.6764 -2.1603719
|
||||
6800 16180.331 990.63515 0 3687.357 39.735611
|
||||
6850 19840.599 379.89398 0 3686.6604 2.2347728
|
||||
6900 19953.112 361.20748 0 3686.7261 -0.46915334
|
||||
6950 19137.537 497.33803 0 3686.9276 -1.4982013
|
||||
7000 20429.395 281.81167 0 3686.7108 3.4039582
|
||||
7050 20467.147 275.61561 0 3686.8067 2.9208489
|
||||
7100 19080.701 505.64774 0 3685.7645 12.174506
|
||||
7150 18840.308 545.83721 0 3685.8886 -6.6402164
|
||||
7200 21125.322 165.63742 0 3686.5244 -12.447263
|
||||
7250 21920.551 33.452671 0 3686.8779 -10.072614
|
||||
7300 21189.411 155.39429 0 3686.9628 -4.8676358
|
||||
7350 21124.285 166.49631 0 3687.2104 4.2436664
|
||||
7400 20355.482 294.78497 0 3687.3653 4.6061221
|
||||
7450 21093.692 171.68559 0 3687.301 6.0558915
|
||||
7500 20270.87 308.63445 0 3687.1128 6.2719486
|
||||
7550 19433.602 448.40677 0 3687.3404 -5.6016357
|
||||
7600 20240.238 312.79173 0 3686.1647 -3.0011467
|
||||
7650 19792.109 387.119 0 3685.8039 -10.580457
|
||||
7700 14157.419 1328.0907 0 3687.6605 32.611071
|
||||
7750 17338.754 796.44034 0 3686.2326 0.86175706
|
||||
7800 19338.946 460.75469 0 3683.9123 -1.447495
|
||||
7850 16030.091 1014.9705 0 3686.6524 14.019933
|
||||
7900 19628.33 415.39423 0 3686.7825 20.701791
|
||||
7950 18150.717 661.47911 0 3686.5986 -32.476748
|
||||
8000 19007.599 520.08749 0 3688.0206 -28.168071
|
||||
8050 17980.675 690.25759 0 3687.0368 4.4511504
|
||||
8100 17755.592 727.97864 0 3687.244 14.484039
|
||||
8150 19719.036 401.12252 0 3687.6285 10.139703
|
||||
8200 20206.271 319.78443 0 3687.4963 2.6525333
|
||||
8250 19142.437 497.06826 0 3687.4744 -6.9317419
|
||||
8300 20331.241 299.00742 0 3687.5477 -0.95816396
|
||||
8350 20774.563 225.32684 0 3687.754 4.8719815
|
||||
8400 19985.962 356.99081 0 3687.9846 4.8325753
|
||||
8450 20275.354 308.64721 0 3687.8729 -7.8397818
|
||||
8500 21079.156 174.56708 0 3687.7598 -13.823972
|
||||
8550 20709.01 236.36299 0 3687.8647 0.40092021
|
||||
8600 19170.162 492.90906 0 3687.9361 -11.472935
|
||||
8650 21372.968 125.61953 0 3687.7809 -10.410552
|
||||
8700 18221.303 651.84494 0 3688.7287 8.2187226
|
||||
8750 20642.357 247.40387 0 3687.7968 0.7210003
|
||||
8800 16335.403 966.18976 0 3688.757 39.333007
|
||||
8850 19371.075 459.85041 0 3688.3628 -3.8523819
|
||||
8900 17301.339 805.68567 0 3689.2422 28.65235
|
||||
8950 20681.779 241.47417 0 3688.4373 -4.118774
|
||||
9000 20254.54 312.02857 0 3687.7852 -12.844695
|
||||
9050 20345.188 297.61274 0 3688.4773 6.0688854
|
||||
9100 21395.82 122.55534 0 3688.5253 -2.9714765
|
||||
9150 20547.045 264.03422 0 3688.5417 7.9840299
|
||||
9200 20458.955 278.89113 0 3688.717 -7.3675154
|
||||
9250 21553.459 96.718566 0 3688.9617 -16.511845
|
||||
9300 21791.079 57.139424 0 3688.9859 -9.7252419
|
||||
9350 18105.817 667.20174 0 3684.8379 8.34612
|
||||
9400 20716.075 235.60875 0 3688.2879 -3.6694637
|
||||
9450 17323.793 800.75759 0 3688.0564 23.727483
|
||||
9500 21699.072 71.60915 0 3688.1212 -20.010116
|
||||
9550 20623.869 250.24107 0 3687.5526 -16.868229
|
||||
9600 20926.325 199.40734 0 3687.1282 -7.6363545
|
||||
9650 17859.603 709.98104 0 3686.5816 36.736527
|
||||
9700 20198.022 319.33287 0 3685.6698 6.8254744
|
||||
9750 20153.898 325.80574 0 3684.7887 -1.3328209
|
||||
9800 17873.089 707.74921 0 3686.5973 45.940695
|
||||
9850 20133.06 330.29907 0 3685.809 -10.579343
|
||||
9900 20831.124 213.97543 0 3685.8294 -23.250883
|
||||
9950 20257.767 308.71666 0 3685.0111 -9.1959081
|
||||
10000 21123.35 164.53453 0 3685.0929 2.4217121
|
||||
Loop time of 11.2447 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.085096 (0.756763)
|
||||
Neigh time (%) = 0.043507 (0.38691)
|
||||
Comm time (%) = 3.1009 (27.5765)
|
||||
Outpt time (%) = 0.141505 (1.25841)
|
||||
Other time (%) = 7.87373 (70.0215)
|
||||
|
||||
Nlocal: 20.25 ave 72 max 0 min
|
||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||
Nghost: 26.75 ave 67 max 1 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 211.75 ave 845 max 0 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 847
|
||||
Ave neighs/atom = 10.4568
|
||||
Neighbor list builds = 990
|
||||
Dangerous builds = 919
|
||||
|
|
@ -0,0 +1,307 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 1 by 1 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 36 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 37 45
|
||||
9 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
1 clusters, 4 bodies, 3 joints, 36 atoms
|
||||
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 5 bodies, 4 joints, 45 atoms
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 2.04938 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
||||
50 12167.633 1505.5478 0 3758.8133 35.125973
|
||||
100 17556.978 512.66277 0 3763.9549 11.137534
|
||||
150 19579.586 138.04942 0 3763.8987 -29.953971
|
||||
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
||||
250 18218.374 390.10747 0 3763.8804 13.711001
|
||||
300 19383.039 174.40688 0 3763.8586 5.7240693
|
||||
350 20125.986 36.972611 0 3764.0071 1.9559205
|
||||
400 18888.816 266.10975 0 3764.0386 9.6362168
|
||||
450 19307.656 188.2511 0 3763.743 1.9326206
|
||||
500 16331.197 738.56392 0 3762.8597 9.1715579
|
||||
550 19318.722 186.16172 0 3763.7027 3.0115336
|
||||
600 19455.268 161.20621 0 3764.0336 0.55208034
|
||||
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
||||
700 17321.201 556.32471 0 3763.9545 -13.631751
|
||||
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
||||
800 19342.456 181.85552 0 3763.7918 8.1918726
|
||||
850 19070.641 232.19342 0 3763.7936 7.3148472
|
||||
900 19478.873 156.65987 0 3763.8586 2.4284987
|
||||
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
||||
1000 16003.749 802.39753 0 3766.0548 46.642188
|
||||
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
||||
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
||||
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
||||
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
||||
1250 16459.624 717.32104 0 3765.3995 33.478127
|
||||
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
||||
1350 20019.643 57.503573 0 3764.8448 0.31444671
|
||||
1400 18549.582 329.31436 0 3764.4221 10.738303
|
||||
1450 15163.926 957.47584 0 3765.6103 -17.923459
|
||||
1500 19223.688 204.15173 0 3764.0939 -1.6134534
|
||||
1550 18147.996 404.12676 0 3764.8668 8.4194776
|
||||
1600 18615.043 317.42467 0 3764.6548 -2.3288947
|
||||
1650 20120.654 38.887921 0 3764.935 -8.7620259
|
||||
1700 19450.907 162.98278 0 3765.0025 2.3254718
|
||||
1750 19374.632 177.37959 0 3765.2744 8.9328776
|
||||
1800 19424.403 167.93969 0 3765.0514 0.081232232
|
||||
1850 17936.282 442.83623 0 3764.3699 6.6009737
|
||||
1900 19982.596 64.406129 0 3764.8868 -2.9529968
|
||||
1950 16215.905 761.90308 0 3764.8484 13.994456
|
||||
2000 18584.405 322.12356 0 3763.68 7.1654465
|
||||
2050 20107.966 41.025689 0 3764.723 -0.3109207
|
||||
2100 20002.34 60.591766 0 3764.7288 -6.7919629
|
||||
2150 16949.684 626.61057 0 3765.441 3.50921
|
||||
2200 20010.952 58.808396 0 3764.5403 -10.862217
|
||||
2250 18982.73 247.00887 0 3762.3292 -0.53802912
|
||||
2300 18401.323 354.87512 0 3762.5275 1.0919874
|
||||
2350 19390.515 172.94324 0 3763.7793 -3.3525512
|
||||
2400 16081.222 786.31039 0 3764.3145 -16.199245
|
||||
2450 18870.568 268.72092 0 3763.2706 11.195038
|
||||
2500 19687.994 117.63698 0 3763.5619 4.3852626
|
||||
2550 18871.483 268.66493 0 3763.3839 -5.6600101
|
||||
2600 17018.297 611.90306 0 3763.4396 6.3152058
|
||||
2650 18760.708 289.68239 0 3763.8876 2.4039789
|
||||
2700 19739.989 107.65803 0 3763.2116 -0.31853962
|
||||
2750 19515.983 149.3655 0 3763.4365 -1.6236507
|
||||
2800 18365.677 361.17811 0 3762.2293 21.660179
|
||||
2850 18522.601 332.89006 0 3763.0013 4.1070628
|
||||
2900 20135.438 34.442137 0 3763.227 0.80782132
|
||||
2950 15514.998 889.19732 0 3762.345 14.418833
|
||||
3000 17742.403 477.92539 0 3763.5556 14.066893
|
||||
3050 18467.5 343.41864 0 3763.3261 10.062832
|
||||
3100 18389.58 357.38785 0 3762.8657 -5.3776
|
||||
3150 19716.388 112.3417 0 3763.5246 -12.562638
|
||||
3200 18619.951 315.02364 0 3763.1628 -8.5642116
|
||||
3250 19523.995 147.8843 0 3763.439 -1.2570893
|
||||
3300 18728.25 295.00401 0 3763.1984 8.1059072
|
||||
3350 19123.876 221.9981 0 3763.4567 7.6158971
|
||||
3400 16612.528 686.94456 0 3763.3387 31.625267
|
||||
3450 19815.656 93.638078 0 3763.204 4.417997
|
||||
3500 17812.947 464.78603 0 3763.4799 7.963089
|
||||
3550 19990.954 61.147914 0 3763.1764 -2.932495
|
||||
3600 18317.131 371.21343 0 3763.2748 -7.8914888
|
||||
3650 17286.506 561.77317 0 3762.978 -9.5744382
|
||||
3700 20195.973 23.079947 0 3763.075 2.2308219
|
||||
3750 19477.069 156.18265 0 3763.0472 3.8662256
|
||||
3800 19437.071 163.60307 0 3763.0607 -1.6260577
|
||||
3850 18114.139 408.74565 0 3763.2158 5.7534248
|
||||
3900 17780.606 470.00221 0 3762.707 0.27278357
|
||||
3950 19083.235 229.14527 0 3763.0776 -0.38459972
|
||||
4000 17332.613 553.04419 0 3762.7873 7.2572705
|
||||
4050 17838.164 459.24282 0 3762.6066 9.4618629
|
||||
4100 19748.485 106.23228 0 3763.3592 -1.3227304
|
||||
4150 18669.871 305.64498 0 3763.0285 9.8707128
|
||||
4200 18286.454 376.60394 0 3762.9843 -1.1603243
|
||||
4250 19667.499 121.24974 0 3763.3792 -2.356893
|
||||
4300 18346.803 365.73258 0 3763.2887 12.963333
|
||||
4350 18127.031 406.79738 0 3763.6551 16.067507
|
||||
4400 18834.985 275.62909 0 3763.5892 -2.2201972
|
||||
4450 19394.942 171.74025 0 3763.3962 -2.9926549
|
||||
4500 19387.402 172.96984 0 3763.2295 -17.760204
|
||||
4550 19274.201 194.05561 0 3763.3521 -1.0363385
|
||||
4600 19283.152 192.46853 0 3763.4226 3.9126193
|
||||
4650 16064.04 788.88544 0 3763.7077 17.631736
|
||||
4700 17655.378 494.16275 0 3763.6772 8.9581192
|
||||
4750 19812.326 94.29737 0 3763.2466 -3.4986305
|
||||
4800 19721.731 110.93943 0 3763.1117 0.12938293
|
||||
4850 18713.963 296.88251 0 3762.4313 -11.010689
|
||||
4900 19020.921 240.57307 0 3762.9659 3.393091
|
||||
4950 19948.521 69.07475 0 3763.2453 1.3859474
|
||||
5000 19551.63 142.38764 0 3763.0598 0.11442397
|
||||
5050 19137.743 219.1077 0 3763.1342 5.9176796
|
||||
5100 18773.818 286.31925 0 3762.9522 -0.2373361
|
||||
5150 18099.811 411.39663 0 3763.2134 8.6375975
|
||||
5200 17846.906 457.88743 0 3762.87 -2.0505393
|
||||
5250 19944.306 69.748442 0 3763.1385 -6.9425408
|
||||
5300 19450.522 161.10582 0 3763.0542 7.2143045
|
||||
5350 19390.015 172.36569 0 3763.1093 10.157015
|
||||
5400 19470.97 157.37434 0 3763.1095 3.5799655
|
||||
5450 19479.316 155.84099 0 3763.1218 1.1740089
|
||||
5500 19375.652 174.93674 0 3763.0204 1.1717113
|
||||
5550 19734.894 108.45566 0 3763.0656 3.1034224
|
||||
5600 19844.39 88.085033 0 3762.972 -2.0205014
|
||||
5650 19857.987 85.311039 0 3762.7161 -4.9320081
|
||||
5700 18581.86 321.57045 0 3762.6556 -5.6155794
|
||||
5750 19221.765 202.98431 0 3762.5704 -2.5334029
|
||||
5800 20024.532 54.211383 0 3762.458 -0.49372865
|
||||
5850 19922.504 73.137389 0 3762.49 -1.1010329
|
||||
5900 19786.736 98.238826 0 3762.4491 2.1353348
|
||||
5950 20032.341 52.713358 0 3762.4062 1.5918447
|
||||
6000 19698.515 114.39821 0 3762.2714 5.2535905
|
||||
6050 20092.47 41.535531 0 3762.3633 4.4313158
|
||||
6100 18992.382 245.20955 0 3762.3174 3.9955856
|
||||
6150 19056.092 233.37305 0 3762.279 5.2642063
|
||||
6200 19708.988 112.39981 0 3762.2124 0.96401793
|
||||
6250 19082.974 228.50073 0 3762.3848 0.97053036
|
||||
6300 18314.601 371.09065 0 3762.6835 4.1816668
|
||||
6350 19485.484 154.20696 0 3762.63 3.5350706
|
||||
6400 18854 271.1418 0 3762.6233 0.54359448
|
||||
6450 19553.532 141.6281 0 3762.6526 -0.46938904
|
||||
6500 18945.656 253.94707 0 3762.4019 3.5625277
|
||||
6550 20012.296 56.680245 0 3762.661 -4.1708783
|
||||
6600 20204.53 21.188284 0 3762.7679 -0.28565823
|
||||
6650 19751.393 105.15751 0 3762.8228 5.92772
|
||||
6700 17573.47 508.27022 0 3762.6166 16.658203
|
||||
6750 18426.349 350.52107 0 3762.8078 6.227176
|
||||
6800 19334.399 182.31214 0 3762.7564 -4.7185337
|
||||
6850 20022.947 54.961512 0 3762.9147 -2.2879225
|
||||
6900 19411.473 168.41252 0 3763.1297 -1.3873275
|
||||
6950 18876.66 267.21676 0 3762.8946 -3.2564665
|
||||
7000 17990.388 431.53047 0 3763.0838 -0.3491292
|
||||
7050 17951.598 438.8029 0 3763.1728 4.2039822
|
||||
7100 19923.689 73.464237 0 3763.0364 -1.1504562
|
||||
7150 19392.656 171.83189 0 3763.0644 10.31436
|
||||
7200 19457.417 159.68635 0 3762.9117 5.8258777
|
||||
7250 18114.335 408.39509 0 3762.9015 12.886558
|
||||
7300 18679.28 303.83668 0 3762.9625 1.9199952
|
||||
7350 19795.977 97.071046 0 3762.9928 2.4437023
|
||||
7400 18801.218 281.95262 0 3763.6596 0.93917193
|
||||
7450 18781.093 284.88553 0 3762.8657 4.8917751
|
||||
7500 18745.565 291.50921 0 3762.9102 -2.0549521
|
||||
7550 19129.479 220.32749 0 3762.8236 -9.6927174
|
||||
7600 18605.766 317.2091 0 3762.7214 4.3022816
|
||||
7650 19634.199 127.0486 0 3763.0114 6.175997
|
||||
7700 19826.006 91.467354 0 3762.95 4.0154955
|
||||
7750 18032.954 423.98368 0 3763.4197 13.002863
|
||||
7800 18558.862 325.97557 0 3762.8018 -3.6197214
|
||||
7850 16967.35 620.30619 0 3762.408 8.4527056
|
||||
7900 18915.691 260.04265 0 3762.9484 -0.50054873
|
||||
7950 19521.375 147.88527 0 3762.9548 8.5103423
|
||||
8000 18120.738 407.31117 0 3763.0034 7.9410575
|
||||
8050 18392.236 357.04015 0 3763.0098 9.2821515
|
||||
8100 19213.135 204.96593 0 3762.9539 -4.2134754
|
||||
8150 19837.014 89.423132 0 3762.9442 -15.238147
|
||||
8200 19570.852 138.62193 0 3762.8537 -0.37736505
|
||||
8250 19610.573 131.27814 0 3762.8657 6.8244003
|
||||
8300 18687.881 302.17082 0 3762.8895 8.4063197
|
||||
8350 19407.666 168.76224 0 3762.7745 -3.0661227
|
||||
8400 17285.006 562.03508 0 3762.9622 3.9287852
|
||||
8450 18840.99 273.43835 0 3762.5106 -1.0962917
|
||||
8500 17182.062 579.51501 0 3761.3783 13.412302
|
||||
8550 19979.115 62.965345 0 3762.8014 -2.0139735
|
||||
8600 19665.679 120.93899 0 3762.7313 -2.999444
|
||||
8650 18295.226 374.90941 0 3762.9142 3.4631849
|
||||
8700 19920.717 73.752253 0 3762.7739 -0.93777645
|
||||
8750 19017.257 240.90435 0 3762.6185 2.4007777
|
||||
8800 19932.012 71.749635 0 3762.8629 -0.73172205
|
||||
8850 19237.614 200.1468 0 3762.6679 6.0415591
|
||||
8900 19800.197 96.222223 0 3762.9254 4.1785184
|
||||
8950 19932.602 71.810474 0 3763.0331 -5.8050034
|
||||
9000 18339.859 366.44711 0 3762.7173 -4.7267911
|
||||
9050 20096.72 41.332233 0 3762.947 -9.6973698
|
||||
9100 18062.57 418.37013 0 3763.2904 -0.80559636
|
||||
9150 18803.34 280.85955 0 3762.9595 8.8360837
|
||||
9200 18365.945 361.84728 0 3762.9482 7.3647233
|
||||
9250 18905.489 262.04172 0 3763.0582 7.4145993
|
||||
9300 19764.225 102.97155 0 3763.0132 -4.9376786
|
||||
9350 20076.437 45.187928 0 3763.0467 -7.8308512
|
||||
9400 19056.309 234.007 0 3762.9531 -2.9122232
|
||||
9450 19438.273 163.13956 0 3762.8197 2.7012236
|
||||
9500 19094.484 226.91102 0 3762.9265 6.1216059
|
||||
9550 18158.716 399.83409 0 3762.5592 -1.6916112
|
||||
9600 18281.259 377.36345 0 3762.7818 1.1120263
|
||||
9650 19078.997 229.64374 0 3762.7913 -8.8131107
|
||||
9700 19028.247 239.40438 0 3763.1538 2.8821261
|
||||
9750 20048.955 50.659497 0 3763.429 2.1417216
|
||||
9800 19488.071 153.82382 0 3762.7258 2.3577617
|
||||
9850 19015.362 242.02177 0 3763.3851 -1.8015405
|
||||
9900 20075.334 46.105104 0 3763.7595 -0.89524798
|
||||
9950 19317.316 186.6637 0 3763.9445 5.2299099
|
||||
10000 17977.67 434.29852 0 3763.4966 7.3824807
|
||||
Loop time of 7.50939 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.207044 (2.75713)
|
||||
Neigh time (%) = 0.0954578 (1.27118)
|
||||
Comm time (%) = 0.0212927 (0.283548)
|
||||
Outpt time (%) = 0.0310807 (0.413892)
|
||||
Other time (%) = 7.15451 (95.2743)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 67 ave 67 max 67 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 734 ave 734 max 734 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 734
|
||||
Ave neighs/atom = 9.06173
|
||||
Neighbor list builds = 995
|
||||
Dangerous builds = 964
|
||||
|
|
@ -0,0 +1,307 @@
|
|||
LAMMPS (15 Jan 2010)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 2 by 2 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 36 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 37 45
|
||||
9 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
1 clusters, 4 bodies, 3 joints, 36 atoms
|
||||
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 5 bodies, 4 joints, 45 atoms
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 2.01123 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
||||
50 12167.633 1505.5478 0 3758.8133 35.125973
|
||||
100 17556.978 512.66277 0 3763.9549 11.137534
|
||||
150 19579.586 138.04942 0 3763.8987 -29.953971
|
||||
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
||||
250 18218.374 390.10747 0 3763.8804 13.711001
|
||||
300 19383.039 174.40688 0 3763.8586 5.7240693
|
||||
350 20125.986 36.972611 0 3764.0071 1.9559205
|
||||
400 18888.816 266.10975 0 3764.0386 9.6362168
|
||||
450 19307.656 188.2511 0 3763.743 1.9326206
|
||||
500 16331.197 738.56392 0 3762.8597 9.1715579
|
||||
550 19318.722 186.16172 0 3763.7027 3.0115336
|
||||
600 19455.268 161.20621 0 3764.0336 0.55208034
|
||||
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
||||
700 17321.201 556.32471 0 3763.9545 -13.631751
|
||||
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
||||
800 19342.456 181.85552 0 3763.7918 8.1918726
|
||||
850 19070.641 232.19342 0 3763.7936 7.3148472
|
||||
900 19478.873 156.65987 0 3763.8586 2.4284987
|
||||
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
||||
1000 16003.749 802.39753 0 3766.0548 46.642188
|
||||
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
||||
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
||||
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
||||
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
||||
1250 16459.624 717.32104 0 3765.3995 33.478127
|
||||
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
||||
1350 20019.643 57.503573 0 3764.8448 0.31444671
|
||||
1400 18549.582 329.31436 0 3764.4221 10.738303
|
||||
1450 15163.926 957.47586 0 3765.6103 -17.92346
|
||||
1500 19223.687 204.15183 0 3764.0939 -1.613452
|
||||
1550 18147.996 404.12678 0 3764.8668 8.4194792
|
||||
1600 18615.043 317.42471 0 3764.6548 -2.328888
|
||||
1650 20120.654 38.887881 0 3764.935 -8.7620354
|
||||
1700 19450.909 162.98241 0 3765.0025 2.3254789
|
||||
1750 19374.63 177.37995 0 3765.2744 8.9328763
|
||||
1800 19424.404 167.93955 0 3765.0514 0.081220933
|
||||
1850 17936.1 442.87 0 3764.3699 6.6014756
|
||||
1900 19982.594 64.406503 0 3764.8868 -2.9529121
|
||||
1950 16215.619 761.95672 0 3764.8492 13.995838
|
||||
2000 18584.496 322.10685 0 3763.6801 7.1651945
|
||||
2050 20107.964 41.026039 0 3764.723 -0.31084414
|
||||
2100 20002.302 60.598773 0 3764.7288 -6.7920451
|
||||
2150 16950.131 626.52771 0 3765.4408 3.5076647
|
||||
2200 20010.956 58.807771 0 3764.5404 -10.861976
|
||||
2250 18982.744 247.00634 0 3762.3293 -0.53839654
|
||||
2300 18401.154 354.9061 0 3762.5273 1.0923966
|
||||
2350 19390.595 172.92834 0 3763.7792 -3.3521101
|
||||
2400 16078.625 786.7919 0 3764.3151 -16.207471
|
||||
2450 18869.621 268.89582 0 3763.27 11.21117
|
||||
2500 19689.747 117.31178 0 3763.5612 4.3696681
|
||||
2550 18867.503 269.40267 0 3763.3847 -5.6740544
|
||||
2600 17025.031 610.65544 0 3763.4389 6.2922035
|
||||
2650 18722.979 296.68253 0 3763.9008 2.4486275
|
||||
2700 19752.631 105.35565 0 3763.2503 -0.38806443
|
||||
2750 19523.86 147.89214 0 3763.4217 -1.5699212
|
||||
2800 17824.742 462.36762 0 3763.2457 29.88684
|
||||
2850 18900.07 263.12089 0 3763.1339 3.7469477
|
||||
2900 20156.26 30.547086 0 3763.1879 2.8531769
|
||||
2950 17892.834 449.47501 0 3762.9628 4.2604498
|
||||
3000 18921.535 258.83469 0 3762.8227 3.6366493
|
||||
3050 18942.264 255.34101 0 3763.1677 5.9431888
|
||||
3100 19186.564 210.61998 0 3763.6874 -1.5092481
|
||||
3150 19329.841 184.38858 0 3763.9887 -12.789867
|
||||
3200 19513.54 150.18116 0 3763.7996 -4.3347529
|
||||
3250 19255.507 197.87801 0 3763.7127 1.6002526
|
||||
3300 18556.725 327.9082 0 3764.3388 2.4974803
|
||||
3350 17608.395 503.54346 0 3764.3574 8.6712486
|
||||
3400 17603.805 504.39392 0 3764.3579 22.038889
|
||||
3450 19367.153 177.62013 0 3764.13 4.3869626
|
||||
3500 19490.748 154.55154 0 3763.9494 4.2491723
|
||||
3550 19252.577 198.74542 0 3764.0375 3.7555647
|
||||
3600 19618.71 131.08723 0 3764.1817 1.1641057
|
||||
3650 19764.817 104.02195 0 3764.1733 -5.3879599
|
||||
3700 20065.851 48.303428 0 3764.2017 -8.5287482
|
||||
3750 19657.673 123.7888 0 3764.0986 -3.0574522
|
||||
3800 19231.172 202.8531 0 3764.1813 -1.2557769
|
||||
3850 16977.006 619.97078 0 3763.8609 35.024596
|
||||
3900 18162.257 400.96022 0 3764.3412 5.1826166
|
||||
3950 19396.674 171.98603 0 3763.9626 -4.0493383
|
||||
4000 17097.924 596.93651 0 3763.2187 -2.4355895
|
||||
4050 19430.757 165.64349 0 3763.9319 2.7828421
|
||||
4100 18179.952 396.66435 0 3763.3222 12.030454
|
||||
4150 18069.67 417.5026 0 3763.7378 13.1993
|
||||
4200 18830.585 276.37372 0 3763.519 0.20219018
|
||||
4250 18593.941 319.94813 0 3763.2706 12.934954
|
||||
4300 19222.198 204.0215 0 3763.6877 -7.8670773
|
||||
4350 18788.218 284.19011 0 3763.4898 2.642334
|
||||
4400 17135.462 589.60206 0 3762.8357 20.662124
|
||||
4450 17710.847 484.4311 0 3764.2176 13.607715
|
||||
4500 18252.744 383.62367 0 3763.7615 1.7152902
|
||||
4550 19313.302 186.96858 0 3763.506 -6.0976906
|
||||
4600 19779.729 100.71531 0 3763.6281 3.744918
|
||||
4650 17249.548 568.7429 0 3763.1037 36.950665
|
||||
4700 17365.318 547.8892 0 3763.6888 -5.7640157
|
||||
4750 18735.4 294.47323 0 3763.9918 -13.921515
|
||||
4800 19516.348 149.54153 0 3763.6801 -1.1225408
|
||||
4850 19893.801 79.890958 0 3763.9283 -2.6978448
|
||||
4900 18870.675 268.8245 0 3763.394 -1.205972
|
||||
4950 18786.324 285.06829 0 3764.0172 -6.3220806
|
||||
5000 19556.384 142.41419 0 3763.9667 -8.0772447
|
||||
5050 19748.811 106.55285 0 3763.7401 -2.9201553
|
||||
5100 18825.455 277.63941 0 3763.8347 2.6584804
|
||||
5150 17813.427 464.9856 0 3763.7684 5.6228029
|
||||
5200 18971.586 250.49268 0 3763.7493 4.2221084
|
||||
5250 18457.47 345.69505 0 3763.7451 17.424882
|
||||
5300 19599.702 133.99385 0 3763.5683 3.7445015
|
||||
5350 17670.404 490.74628 0 3763.0432 -10.596773
|
||||
5400 18914.057 260.33687 0 3762.94 0.95984051
|
||||
5450 18811.87 279.62435 0 3763.304 0.032108848
|
||||
5500 19679.315 119.19158 0 3763.5093 -1.0801324
|
||||
5550 17547.564 514.05408 0 3763.603 2.932047
|
||||
5600 19527.283 147.12679 0 3763.2904 -5.5487295
|
||||
5650 19636.243 127.17887 0 3763.5201 3.8600669
|
||||
5700 18858.375 271.27235 0 3763.564 13.25638
|
||||
5750 19598.598 133.92658 0 3763.2966 5.6608095
|
||||
5800 19765.637 103.21215 0 3763.5154 5.7387962
|
||||
5850 17903.638 448.17509 0 3763.6636 7.6021051
|
||||
5900 19937.298 71.544085 0 3763.6362 3.6343453
|
||||
5950 19743.551 107.50494 0 3763.7181 -0.28879171
|
||||
6000 17341.747 552.09661 0 3763.5312 -11.172997
|
||||
6050 20159.583 30.566286 0 3763.8225 -20.216023
|
||||
6100 19656.067 123.70924 0 3763.7217 -8.9594266
|
||||
6150 19419.747 167.41543 0 3763.6649 2.7360986
|
||||
6200 19156.034 216.10407 0 3763.5178 5.3716251
|
||||
6250 19936.825 71.594811 0 3763.5994 4.4997421
|
||||
6300 18907.669 262.32421 0 3763.7445 7.1419863
|
||||
6350 19131.84 220.66403 0 3763.5973 4.5814013
|
||||
6400 18596.838 319.56455 0 3763.4235 0.36054246
|
||||
6450 19163.662 214.37943 0 3763.2057 8.1195998
|
||||
6500 19423.798 166.08278 0 3763.0823 2.6599459
|
||||
6550 18617.609 315.18414 0 3762.8896 4.6351787
|
||||
6600 19058.151 233.87235 0 3763.1596 2.5493616
|
||||
6650 19320.833 185.16292 0 3763.095 -2.7409621
|
||||
6700 18866.113 269.11301 0 3762.8376 3.667815
|
||||
6750 18398.3 355.57998 0 3762.6725 4.1400138
|
||||
6800 19775.119 101.0808 0 3763.1399 -0.41724796
|
||||
6850 19450.434 161.2115 0 3763.1438 3.3480054
|
||||
6900 19660.769 122.24506 0 3763.1282 6.8214494
|
||||
6950 19862.396 84.929556 0 3763.151 3.4682885
|
||||
7000 19178.709 211.49744 0 3763.1103 2.1915699
|
||||
7050 19307.098 187.73187 0 3763.1204 -6.1641344
|
||||
7100 19801.521 96.166898 0 3763.1152 -9.1812404
|
||||
7150 19630.398 127.87118 0 3763.1301 -0.54468764
|
||||
7200 19879.695 81.695648 0 3763.1207 -8.3577309
|
||||
7250 20049.061 50.355713 0 3763.1448 -0.89513129
|
||||
7300 19965.303 65.868487 0 3763.1467 5.5243409
|
||||
7350 19221.344 203.65165 0 3763.1599 7.9634924
|
||||
7400 19080.032 229.80747 0 3763.1467 7.9373476
|
||||
7450 19533.575 145.82808 0 3763.1569 5.7752799
|
||||
7500 17038.63 608.54005 0 3763.8419 19.831909
|
||||
7550 19812.43 94.110679 0 3763.0792 -4.0396879
|
||||
7600 18033.196 423.47442 0 3762.9552 -0.29911651
|
||||
7650 18485.224 339.58147 0 3762.7712 10.978311
|
||||
7700 18418.868 352.05469 0 3762.9561 12.577451
|
||||
7750 19236.207 200.77192 0 3763.0325 -5.3134885
|
||||
7800 19793.261 97.561016 0 3762.9798 -7.4446478
|
||||
7850 17973.458 434.44135 0 3762.8596 2.976453
|
||||
7900 19828.512 91.242788 0 3763.1894 1.8434493
|
||||
7950 18711.872 298.03827 0 3763.1998 7.274524
|
||||
8000 18703.549 299.67744 0 3763.2977 -0.55225735
|
||||
8050 18845.516 273.15653 0 3763.0668 -9.5959435
|
||||
8100 17453.542 531.39597 0 3763.5335 -0.58613283
|
||||
8150 19939.294 70.858759 0 3763.3207 -7.7879396
|
||||
8200 19638.228 126.67658 0 3763.3855 -9.4045425
|
||||
8250 18794.522 282.4717 0 3762.9387 -7.875818
|
||||
8300 18100.273 410.46952 0 3762.3719 -2.5085703
|
||||
8350 15878.668 822.55512 0 3763.0492 -5.169235
|
||||
8400 18925.386 257.73318 0 3762.4344 -1.6783529
|
||||
8450 17065.046 601.98685 0 3762.1806 10.985553
|
||||
8500 15933.21 812.81643 0 3763.4109 9.3461117
|
||||
8550 18400.539 355.52075 0 3763.0279 -2.7182209
|
||||
8600 17671.834 490.71057 0 3763.2724 -4.5016918
|
||||
8650 16882.152 636.54752 0 3762.8721 8.1748844
|
||||
8700 19302.972 188.50187 0 3763.1263 3.9263132
|
||||
8750 19148.106 217.12855 0 3763.0741 0.87905637
|
||||
8800 18081.197 414.88251 0 3763.2523 15.896023
|
||||
8850 18515.824 334.37499 0 3763.2312 -2.1535329
|
||||
8900 19177.409 211.40159 0 3762.7736 6.2782336
|
||||
8950 18825.723 275.64695 0 3761.8919 -1.4629014
|
||||
9000 16213.989 763.41693 0 3766.0074 28.041436
|
||||
9050 16649.08 678.75989 0 3761.9229 9.1222856
|
||||
9100 19637.715 126.57522 0 3763.1891 0.36977524
|
||||
9150 19022.662 240.6876 0 3763.4028 -13.813046
|
||||
9200 19625.142 128.93061 0 3763.2162 0.0246202
|
||||
9250 15974.485 805.21436 0 3763.4523 23.17349
|
||||
9300 18543.839 329.23058 0 3763.2749 2.3639361
|
||||
9350 16989.506 616.07879 0 3762.2836 8.0415847
|
||||
9400 16186.964 765.76391 0 3763.3499 -3.7036622
|
||||
9450 15636.673 867.43389 0 3763.1141 42.450187
|
||||
9500 18074.528 415.75995 0 3762.8948 -10.308175
|
||||
9550 19507.08 150.78418 0 3763.2064 -12.434749
|
||||
9600 19694.211 115.53858 0 3762.6147 1.2116206
|
||||
9650 18638.567 310.78659 0 3762.3731 -0.89821286
|
||||
9700 15252.287 938.88024 0 3763.3778 27.200069
|
||||
9750 17157.545 585.07819 0 3762.4013 12.219964
|
||||
9800 16669.206 676.55598 0 3763.446 5.4584777
|
||||
9850 17372.206 545.72657 0 3762.8018 0.82067295
|
||||
9900 19636.581 126.56591 0 3762.9697 -3.1626822
|
||||
9950 16860.357 641.3009 0 3763.5893 4.0415447
|
||||
10000 19959.36 66.839595 0 3763.0173 -4.2182701
|
||||
Loop time of 11.7502 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0708543 (0.603003)
|
||||
Neigh time (%) = 0.0341409 (0.290555)
|
||||
Comm time (%) = 2.87406 (24.4596)
|
||||
Outpt time (%) = 0.138991 (1.18288)
|
||||
Other time (%) = 8.63219 (73.464)
|
||||
|
||||
Nlocal: 20.25 ave 45 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 23.5 ave 45 max 12 min
|
||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||
Neighs: 139.75 ave 321 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 559
|
||||
Ave neighs/atom = 6.90123
|
||||
Neighbor list builds = 992
|
||||
Dangerous builds = 933
|
||||
|
|
@ -1,307 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 1 by 1 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 36 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 37 45
|
||||
9 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
1 clusters, 4 bodies, 3 joints, 36 atoms
|
||||
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 5 bodies, 4 joints, 45 atoms
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 2.04938 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
||||
50 12167.633 1505.5478 0 3758.8133 35.125973
|
||||
100 17556.978 512.66277 0 3763.9549 11.137534
|
||||
150 19579.586 138.04942 0 3763.8987 -29.953971
|
||||
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
||||
250 18218.374 390.10747 0 3763.8804 13.711001
|
||||
300 19383.039 174.40688 0 3763.8586 5.7240693
|
||||
350 20125.986 36.972611 0 3764.0071 1.9559205
|
||||
400 18888.816 266.10975 0 3764.0386 9.6362168
|
||||
450 19307.656 188.2511 0 3763.743 1.9326206
|
||||
500 16331.197 738.56392 0 3762.8597 9.1715579
|
||||
550 19318.722 186.16172 0 3763.7027 3.0115336
|
||||
600 19455.268 161.20621 0 3764.0336 0.55208034
|
||||
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
||||
700 17321.201 556.32471 0 3763.9545 -13.631751
|
||||
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
||||
800 19342.456 181.85552 0 3763.7918 8.1918726
|
||||
850 19070.641 232.19342 0 3763.7936 7.3148472
|
||||
900 19478.873 156.65987 0 3763.8586 2.4284987
|
||||
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
||||
1000 16003.749 802.39753 0 3766.0548 46.642188
|
||||
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
||||
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
||||
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
||||
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
||||
1250 16459.624 717.32104 0 3765.3995 33.478127
|
||||
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
||||
1350 20019.643 57.503573 0 3764.8448 0.31444672
|
||||
1400 18549.582 329.31436 0 3764.4221 10.738303
|
||||
1450 15163.926 957.47584 0 3765.6103 -17.923459
|
||||
1500 19223.688 204.15171 0 3764.0939 -1.6134537
|
||||
1550 18147.996 404.12676 0 3764.8668 8.4194772
|
||||
1600 18615.043 317.42465 0 3764.6548 -2.3288964
|
||||
1650 20120.654 38.887931 0 3764.935 -8.7620234
|
||||
1700 19450.906 162.98288 0 3765.0025 2.3254699
|
||||
1750 19374.633 177.3795 0 3765.2744 8.9328779
|
||||
1800 19424.403 167.93973 0 3765.0514 0.081235304
|
||||
1850 17936.331 442.82718 0 3764.3699 6.6008391
|
||||
1900 19982.596 64.40603 0 3764.8868 -2.9530194
|
||||
1950 16215.981 761.88879 0 3764.8481 13.994088
|
||||
2000 18584.381 322.128 0 3763.68 7.1655135
|
||||
2050 20107.966 41.025597 0 3764.723 -0.31094122
|
||||
2100 20002.35 60.589881 0 3764.7288 -6.7919416
|
||||
2150 16949.562 626.63321 0 3765.441 3.5096306
|
||||
2200 20010.952 58.808561 0 3764.5403 -10.86228
|
||||
2250 18982.725 247.00987 0 3762.3292 -0.53791914
|
||||
2300 18401.372 354.86612 0 3762.5275 1.0918754
|
||||
2350 19390.489 172.94794 0 3763.7793 -3.3526861
|
||||
2400 16081.953 786.17478 0 3764.3143 -16.196885
|
||||
2450 18870.833 268.6722 0 3763.2708 11.190569
|
||||
2500 19687.509 117.72716 0 3763.5621 4.3895758
|
||||
2550 18872.588 268.46009 0 3763.3837 -5.65615
|
||||
2600 17016.358 612.26248 0 3763.4398 6.3212358
|
||||
2650 18770.003 287.95778 0 3763.8843 2.3918934
|
||||
2700 19736.664 108.26363 0 3763.2014 -0.29985725
|
||||
2750 19503.072 151.75954 0 3763.4396 -1.6107925
|
||||
2800 18406.518 353.53932 0 3762.1537 21.011955
|
||||
2850 18588.513 320.69227 0 3763.0095 3.8268039
|
||||
2900 20117.999 37.673729 0 3763.2291 0.3860655
|
||||
2950 15648.583 864.90426 0 3762.79 14.652139
|
||||
3000 18110.003 409.12743 0 3762.8316 7.3046684
|
||||
3050 18963.762 251.51142 0 3763.3192 8.8730034
|
||||
3100 19360.233 177.87688 0 3763.1052 -3.0033938
|
||||
3150 19397.488 171.24407 0 3763.3715 -8.1894526
|
||||
3200 19861.487 85.443126 0 3763.4963 -7.9892279
|
||||
3250 18129.617 406.07108 0 3763.4075 6.2227523
|
||||
3300 18459.736 345.12838 0 3763.5981 -0.88498697
|
||||
3350 18418.177 352.87007 0 3763.6435 5.1465625
|
||||
3400 18198.837 393.573 0 3763.7281 17.906813
|
||||
3450 19394.696 171.91336 0 3763.5237 2.3061791
|
||||
3500 17989.508 431.57014 0 3762.9605 4.7721744
|
||||
3550 19839.796 89.461378 0 3763.4977 0.7558346
|
||||
3600 16651.367 679.91968 0 3763.5062 2.5921986
|
||||
3650 19640.802 126.3709 0 3763.5565 3.8008774
|
||||
3700 18760.791 289.23461 0 3763.4552 -0.23238761
|
||||
3750 18422.908 351.84447 0 3763.494 -5.7068362
|
||||
3800 19064.373 232.62149 0 3763.0609 1.9157181
|
||||
3850 20028.174 54.865473 0 3763.7867 -2.0675059
|
||||
3900 18363.88 363.15521 0 3763.8738 -0.83495509
|
||||
3950 19144.012 218.22273 0 3763.4102 1.2543164
|
||||
4000 17659.248 492.75853 0 3762.9896 12.60409
|
||||
4050 19998.728 60.090184 0 3763.5584 0.64359974
|
||||
4100 19023.135 240.33019 0 3763.133 -2.6947304
|
||||
4150 18396.797 356.71902 0 3763.5332 15.109139
|
||||
4200 18315.833 371.47968 0 3763.3006 -13.756621
|
||||
4250 18854.397 272.12483 0 3763.6798 8.1077459
|
||||
4300 18978.728 248.78988 0 3763.3692 -3.3208462
|
||||
4350 18786.658 284.24444 0 3763.2551 -1.7398125
|
||||
4400 18820.575 278.09291 0 3763.3846 6.4475568
|
||||
4450 19690.377 117.11929 0 3763.4855 4.012577
|
||||
4500 14617.737 1056.5845 0 3763.5729 7.0245567
|
||||
4550 18625.243 314.21779 0 3763.3369 4.0564911
|
||||
4600 19360.387 178.72404 0 3763.9809 0.33263149
|
||||
4650 19620.797 130.21216 0 3763.693 -5.4726773
|
||||
4700 19197.021 208.91339 0 3763.9173 -1.8042436
|
||||
4750 19411.985 169.01841 0 3763.8304 -10.694251
|
||||
4800 19056.192 234.93386 0 3763.8583 -2.7041261
|
||||
4850 19709.453 113.94779 0 3763.8465 1.8599983
|
||||
4900 19362.257 178.19337 0 3763.7966 5.1912208
|
||||
4950 18337.767 368.49428 0 3764.377 18.140067
|
||||
5000 19888.24 81.111906 0 3764.1194 2.5600957
|
||||
5050 19611.529 132.35796 0 3764.1227 -3.3822641
|
||||
5100 19566.081 140.69528 0 3764.0437 1.2449896
|
||||
5150 19532.854 146.74524 0 3763.9404 3.8524377
|
||||
5200 19373.811 176.3264 0 3764.0692 -4.3051482
|
||||
5250 19698.182 116.23114 0 3764.0427 -5.0585702
|
||||
5300 18474.212 342.91742 0 3764.0679 -1.6019006
|
||||
5350 19635.571 127.66714 0 3763.884 3.7584612
|
||||
5400 18607.657 318.08369 0 3763.9462 10.762902
|
||||
5450 19588.259 136.49518 0 3763.9505 6.1172117
|
||||
5500 19765.157 103.83083 0 3764.045 0.36918158
|
||||
5550 18217.985 390.52967 0 3764.2305 18.816738
|
||||
5600 19679.936 119.65589 0 3764.0885 1.7284717
|
||||
5650 18768.785 288.29767 0 3763.9986 -1.7550105
|
||||
5700 18474.924 342.54508 0 3763.8273 -0.47116767
|
||||
5750 19654.098 123.76064 0 3763.4084 2.9224335
|
||||
5800 19969.149 65.437823 0 3763.4283 1.5579018
|
||||
5850 19197.889 208.36188 0 3763.5265 10.018565
|
||||
5900 19069.242 232.23165 0 3763.5727 -2.3495992
|
||||
5950 19171.042 213.33502 0 3763.5281 4.3208294
|
||||
6000 19631.089 128.17938 0 3763.5662 5.1040226
|
||||
6050 17777.019 470.94145 0 3762.9819 3.2383249
|
||||
6100 19181.825 211.41374 0 3763.6035 3.2259341
|
||||
6150 20185.733 25.759429 0 3763.8581 -4.4522835
|
||||
6200 19874.491 83.403238 0 3763.8645 -8.6039321
|
||||
6250 19768.708 102.9028 0 3763.7747 -8.5795285
|
||||
6300 18936.55 256.8797 0 3763.6482 0.20667479
|
||||
6350 19346.44 180.9489 0 3763.6229 7.6373366
|
||||
6400 19167.283 214.16073 0 3763.6576 5.4329755
|
||||
6450 19757 104.94544 0 3763.6491 1.9851548
|
||||
6500 19641.69 126.44473 0 3763.7947 1.2730006
|
||||
6550 18916.37 260.97919 0 3764.0107 1.6515332
|
||||
6600 19431.157 165.31798 0 3763.6804 -7.8268121
|
||||
6650 17535.67 516.82965 0 3764.176 7.7374819
|
||||
6700 18820.205 278.4336 0 3763.6568 -11.297168
|
||||
6750 19400.73 170.37067 0 3763.0984 0.79131515
|
||||
6800 18455.468 345.88629 0 3763.5655 12.188053
|
||||
6850 17800.169 467.12041 0 3763.448 12.916841
|
||||
6900 18726.929 295.65024 0 3763.6 1.6289629
|
||||
6950 19271.689 194.65896 0 3763.4902 -4.083701
|
||||
7000 17981.935 433.45886 0 3763.4468 -6.3945803
|
||||
7050 18276.81 378.6811 0 3763.2756 12.872885
|
||||
7100 17861.241 455.74244 0 3763.3797 8.4221303
|
||||
7150 20051.69 49.967954 0 3763.2438 -2.5498008
|
||||
7200 19240.155 200.06954 0 3763.0612 11.392096
|
||||
7250 19496.154 152.73815 0 3763.137 -0.040582106
|
||||
7300 19647.869 124.5004 0 3762.9946 0.23514871
|
||||
7350 19246.833 198.85412 0 3763.0825 -0.73645767
|
||||
7400 19225.995 202.68281 0 3763.0522 3.0455791
|
||||
7450 18020.098 426.17136 0 3763.2266 -6.5226863
|
||||
7500 19214.283 204.97935 0 3763.1798 -0.2919171
|
||||
7550 19705.287 114.13715 0 3763.2643 7.041629
|
||||
7600 19178.956 211.59688 0 3763.2554 7.831605
|
||||
7650 20037.443 52.751944 0 3763.3896 -0.77979354
|
||||
7700 20016.2 56.704511 0 3763.4082 -1.8856173
|
||||
7750 18697.512 300.96503 0 3763.4672 -5.3462105
|
||||
7800 19937.068 71.362135 0 3763.4118 -0.91252014
|
||||
7850 20102.546 40.714553 0 3763.4083 -3.1972795
|
||||
7900 19480.106 155.99043 0 3763.4174 11.035723
|
||||
7950 19885.239 80.923563 0 3763.3753 3.2874193
|
||||
8000 19624.804 129.16452 0 3763.3874 -1.1516066
|
||||
8050 19803.792 96.006636 0 3763.3755 1.9821101
|
||||
8100 20011.845 57.495451 0 3763.3927 1.2382066
|
||||
8150 19200.484 207.59204 0 3763.2373 6.0568259
|
||||
8200 19827.269 91.624126 0 3763.3407 1.9883126
|
||||
8250 19842.958 88.703224 0 3763.3251 -4.5756698
|
||||
8300 18873.776 268.18104 0 3763.3247 -3.7359417
|
||||
8350 19486.037 154.68335 0 3763.2087 0.8929882
|
||||
8400 19934.053 71.48369 0 3762.975 0.08234901
|
||||
8450 19683.678 117.78109 0 3762.9067 -11.54709
|
||||
8500 18499.903 337.24598 0 3763.1539 -3.5045806
|
||||
8550 19753.252 104.83934 0 3762.849 5.8791033
|
||||
8600 20095.096 41.775811 0 3763.0899 -2.0563082
|
||||
8650 19876.199 82.371224 0 3763.1489 -2.4348814
|
||||
8700 15533.887 886.73227 0 3763.378 -6.6646724
|
||||
8750 17890.913 450.07003 0 3763.202 9.4926975
|
||||
8800 18705.916 298.95593 0 3763.0144 2.1309021
|
||||
8850 19505.191 150.78385 0 3762.8563 3.9049146
|
||||
8900 17389.794 540.29795 0 3760.6302 10.005241
|
||||
8950 18715.055 297.10888 0 3762.8597 4.8803289
|
||||
9000 19744.23 106.46616 0 3762.805 0.10287172
|
||||
9050 19838.109 89.008308 0 3762.7321 -4.7062413
|
||||
9100 17764.056 473.0557 0 3762.6957 3.8896676
|
||||
9150 17181.335 580.10083 0 3761.8295 11.628818
|
||||
9200 19223.407 202.50436 0 3762.3945 0.1590941
|
||||
9250 15947.899 808.02603 0 3761.3407 12.151805
|
||||
9300 19300.071 188.02038 0 3762.1075 -0.37927009
|
||||
9350 18285.048 375.69389 0 3761.8139 -1.4254912
|
||||
9400 19384.709 172.87653 0 3762.6374 0.95001481
|
||||
9450 16817.179 648.70645 0 3762.9988 -1.3207316
|
||||
9500 18964.068 250.55459 0 3762.419 1.6533798
|
||||
9550 19754.429 103.95948 0 3762.1871 -4.5609305
|
||||
9600 19811.139 93.102298 0 3761.8317 3.7563831
|
||||
9650 19152.708 215.04016 0 3761.838 12.440802
|
||||
9700 19963.416 65.083015 0 3762.0119 -3.0218611
|
||||
9750 19895.404 77.764801 0 3762.0988 -5.3121454
|
||||
9800 19008.238 242.21067 0 3762.2548 -3.8985859
|
||||
9850 19681.717 117.48371 0 3762.2461 -4.3300452
|
||||
9900 19741.039 106.38351 0 3762.1314 -0.15155351
|
||||
9950 17199.878 577.88679 0 3763.0494 13.40024
|
||||
10000 18985.433 246.5308 0 3762.3518 0.62625708
|
||||
Loop time of 7.55483 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.214594 (2.84048)
|
||||
Neigh time (%) = 0.0952921 (1.26134)
|
||||
Comm time (%) = 0.0215948 (0.285841)
|
||||
Outpt time (%) = 0.0329075 (0.435582)
|
||||
Other time (%) = 7.19044 (95.1768)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 64 ave 64 max 64 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 621 ave 621 max 621 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 621
|
||||
Ave neighs/atom = 7.66667
|
||||
Neighbor list builds = 995
|
||||
Dangerous builds = 967
|
||||
|
|
@ -1,307 +0,0 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 2 by 2 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 36 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 37 45
|
||||
9 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
1 clusters, 4 bodies, 3 joints, 36 atoms
|
||||
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 5 bodies, 4 joints, 45 atoms
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 2.01123 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
||||
50 12167.633 1505.5478 0 3758.8133 35.125973
|
||||
100 17556.978 512.66277 0 3763.9549 11.137534
|
||||
150 19579.586 138.04942 0 3763.8987 -29.953971
|
||||
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
||||
250 18218.374 390.10747 0 3763.8804 13.711001
|
||||
300 19383.039 174.40688 0 3763.8586 5.7240693
|
||||
350 20125.986 36.972611 0 3764.0071 1.9559205
|
||||
400 18888.816 266.10975 0 3764.0386 9.6362168
|
||||
450 19307.656 188.2511 0 3763.743 1.9326206
|
||||
500 16331.197 738.56392 0 3762.8597 9.1715579
|
||||
550 19318.722 186.16172 0 3763.7027 3.0115336
|
||||
600 19455.268 161.20621 0 3764.0336 0.55208034
|
||||
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
||||
700 17321.201 556.32471 0 3763.9545 -13.631751
|
||||
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
||||
800 19342.456 181.85552 0 3763.7918 8.1918726
|
||||
850 19070.641 232.19342 0 3763.7936 7.3148472
|
||||
900 19478.873 156.65987 0 3763.8586 2.4284987
|
||||
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
||||
1000 16003.749 802.39753 0 3766.0548 46.642188
|
||||
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
||||
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
||||
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
||||
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
||||
1250 16459.624 717.32104 0 3765.3995 33.478127
|
||||
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
||||
1350 20019.643 57.503573 0 3764.8448 0.31444671
|
||||
1400 18549.582 329.31436 0 3764.4221 10.738303
|
||||
1450 15163.926 957.47584 0 3765.6103 -17.923459
|
||||
1500 19223.688 204.15173 0 3764.0939 -1.6134533
|
||||
1550 18147.996 404.12676 0 3764.8668 8.4194777
|
||||
1600 18615.043 317.42467 0 3764.6548 -2.3288946
|
||||
1650 20120.654 38.887921 0 3764.935 -8.762026
|
||||
1700 19450.907 162.98278 0 3765.0025 2.3254718
|
||||
1750 19374.632 177.37959 0 3765.2744 8.9328776
|
||||
1800 19424.403 167.93969 0 3765.0514 0.081232329
|
||||
1850 17936.282 442.8362 0 3764.3699 6.6009729
|
||||
1900 19982.596 64.40613 0 3764.8868 -2.9529967
|
||||
1950 16215.904 761.90316 0 3764.8484 13.994458
|
||||
2000 18584.405 322.1235 0 3763.68 7.165446
|
||||
2050 20107.966 41.025691 0 3764.723 -0.3109207
|
||||
2100 20002.34 60.591745 0 3764.7288 -6.7919639
|
||||
2150 16949.68 626.61132 0 3765.441 3.5092215
|
||||
2200 20010.952 58.808395 0 3764.5403 -10.862215
|
||||
2250 18982.727 247.0094 0 3762.3292 -0.53801024
|
||||
2300 18401.329 354.87401 0 3762.5275 1.0919825
|
||||
2350 19390.509 172.94434 0 3763.7793 -3.3525766
|
||||
2400 16081.279 786.29986 0 3764.3144 -16.198999
|
||||
2450 18870.586 268.71771 0 3763.2706 11.19479
|
||||
2500 19687.968 117.64184 0 3763.5619 4.3854981
|
||||
2550 18871.552 268.652 0 3763.3839 -5.6598123
|
||||
2600 17018.095 611.94054 0 3763.4396 6.3151274
|
||||
2650 18759.886 289.83493 0 3763.8878 2.4039285
|
||||
2700 19740.164 107.62639 0 3763.2122 -0.31805782
|
||||
2750 19516.266 149.31294 0 3763.4362 -1.6224242
|
||||
2800 18358.662 362.49198 0 3762.2443 21.770839
|
||||
2850 18467.52 343.09706 0 3763.0082 4.3423041
|
||||
2900 20135.574 34.417701 0 3763.2277 0.85884412
|
||||
2950 15515.162 889.21195 0 3762.3902 14.080582
|
||||
3000 17723.38 481.44112 0 3763.5486 14.722181
|
||||
3050 18381.135 359.45826 0 3763.3721 9.9835573
|
||||
3100 18332.511 367.78446 0 3762.694 -7.3886751
|
||||
3150 18614.425 316.10349 0 3763.2192 -7.7456785
|
||||
3200 19729.937 109.55581 0 3763.2478 -7.7288745
|
||||
3250 19571.827 138.77846 0 3763.1909 5.3260619
|
||||
3300 19186.832 210.15314 0 3763.2701 7.0964224
|
||||
3350 19051.087 235.32511 0 3763.3042 7.0039981
|
||||
3400 17984.109 432.92549 0 3763.316 19.525696
|
||||
3450 19816.122 93.46903 0 3763.1212 0.93406363
|
||||
3500 16116.959 778.80017 0 3763.4223 -16.393122
|
||||
3550 18360.763 362.74217 0 3762.8834 -1.6392609
|
||||
3600 17932.893 442.36815 0 3763.2742 -4.5284033
|
||||
3650 19361.757 177.48543 0 3762.996 2.9534892
|
||||
3700 16171.988 768.78945 0 3763.6021 13.745857
|
||||
3750 20139.429 33.883266 0 3763.4072 -3.2396898
|
||||
3800 18827.574 276.59438 0 3763.1822 2.0190596
|
||||
3850 19014.653 242.23251 0 3763.4646 2.3020369
|
||||
3900 19035.411 238.45939 0 3763.5355 4.6373723
|
||||
3950 19853.791 86.8932 0 3763.5212 4.0194756
|
||||
4000 17410.265 538.42567 0 3762.5488 17.95381
|
||||
4050 18206.278 391.36957 0 3762.9025 -13.769983
|
||||
4100 18808.965 279.8479 0 3762.9896 6.0082648
|
||||
4150 19232.014 202.09792 0 3763.582 -10.281477
|
||||
4200 18792.127 283.21841 0 3763.242 -10.635301
|
||||
4250 19145.491 217.48336 0 3762.9447 2.1471563
|
||||
4300 19664.887 121.93826 0 3763.5839 -2.0730994
|
||||
4350 19700.745 115.21856 0 3763.5047 2.8774214
|
||||
4400 19578.899 137.66468 0 3763.3866 8.4984611
|
||||
4450 18859.58 271.0341 0 3763.5489 5.2645569
|
||||
4500 18464.886 343.87376 0 3763.2971 3.3130349
|
||||
4550 19630.341 128.23266 0 3763.4811 4.2969524
|
||||
4600 19437.701 164.00094 0 3763.5752 5.1130661
|
||||
4650 19755.71 105.08536 0 3763.5503 -0.6517046
|
||||
4700 19462.629 158.25383 0 3762.4444 -0.30468036
|
||||
4750 19907.555 76.921174 0 3763.5055 3.4400883
|
||||
4800 17463.04 529.62954 0 3763.5258 -18.109666
|
||||
4850 18843.915 273.9062 0 3763.52 6.1277136
|
||||
4900 19932.837 72.164658 0 3763.4308 3.8475873
|
||||
4950 18789.577 283.59769 0 3763.149 11.854926
|
||||
5000 19848.608 87.756004 0 3763.4242 -2.9271941
|
||||
5050 19386.057 173.20964 0 3763.2202 -14.592158
|
||||
5100 19562.287 140.98305 0 3763.6288 1.469574
|
||||
5150 19768.169 102.77988 0 3763.5518 1.109855
|
||||
5200 16491.44 708.59683 0 3762.5672 30.415205
|
||||
5250 18348.29 365.43425 0 3763.2658 2.133794
|
||||
5300 18310.805 372.23677 0 3763.1266 3.6232592
|
||||
5350 19442.213 162.69223 0 3763.1021 -2.2352529
|
||||
5400 19108.516 224.58431 0 3763.1983 -5.4827686
|
||||
5450 19038.769 237.71604 0 3763.414 2.2536906
|
||||
5500 18915.343 260.50945 0 3763.3508 6.4433856
|
||||
5550 19806.543 95.410393 0 3763.2888 7.1573806
|
||||
5600 19586.43 136.20593 0 3763.3226 4.2084232
|
||||
5650 18934.674 256.87502 0 3763.296 1.0652817
|
||||
5700 19379.411 174.63723 0 3763.4171 -16.099846
|
||||
5750 17966.907 435.65528 0 3762.8602 15.573477
|
||||
5800 18863.305 270.01624 0 3763.2208 3.2727217
|
||||
5850 17928.61 443.11194 0 3763.2249 -0.37865943
|
||||
5900 17379.69 544.76612 0 3763.2272 -5.7065719
|
||||
5950 18361.744 362.60908 0 3762.932 -4.3958323
|
||||
6000 18704.038 298.94878 0 3762.6594 6.898019
|
||||
6050 15936.467 810.92728 0 3762.1249 18.422274
|
||||
6100 17071.849 601.99083 0 3763.4443 4.2280601
|
||||
6150 19822.301 92.132151 0 3762.9286 1.6855602
|
||||
6200 19163.87 214.14753 0 3763.0124 5.3184996
|
||||
6250 20161.078 29.407194 0 3762.9401 -0.67242018
|
||||
6300 18796.357 282.07065 0 3762.8776 8.1775067
|
||||
6350 19366.986 176.12874 0 3762.6076 -2.7479103
|
||||
6400 19425.061 165.31052 0 3762.544 -12.916694
|
||||
6450 17189.915 578.9515 0 3762.2691 4.9303412
|
||||
6500 19875.308 81.917933 0 3762.5306 -0.93951735
|
||||
6550 18302.585 372.46303 0 3761.8306 1.9560909
|
||||
6600 19877.135 81.515781 0 3762.4668 -1.3991682
|
||||
6650 19694.771 114.94067 0 3762.1205 -15.72083
|
||||
6700 20049.45 49.38756 0 3762.2486 1.323048
|
||||
6750 19113.647 222.15998 0 3761.7242 -6.1599285
|
||||
6800 19405.364 168.71339 0 3762.2994 -4.3191765
|
||||
6850 18441.771 346.66103 0 3761.8039 19.964057
|
||||
6900 19544.094 143.03104 0 3762.3077 -3.41341
|
||||
6950 19896.176 77.856807 0 3762.3338 0.11828835
|
||||
7000 18710.926 297.28247 0 3762.2688 -0.59552027
|
||||
7050 19226.752 202.05067 0 3762.5602 -1.8533644
|
||||
7100 19320.172 184.76008 0 3762.5698 7.7909331
|
||||
7150 19780.388 99.586065 0 3762.6209 8.2095401
|
||||
7200 19088.724 227.32895 0 3762.2778 7.6855317
|
||||
7250 19776.649 100.32237 0 3762.6648 0.94044622
|
||||
7300 18507.22 335.55097 0 3762.814 -6.1662299
|
||||
7350 17885.867 450.59261 0 3762.7901 1.2499902
|
||||
7400 18262.199 380.80199 0 3762.6908 7.3392868
|
||||
7450 19049.569 234.51188 0 3762.2099 5.1244012
|
||||
7500 19553.726 141.36592 0 3762.4263 -3.8237895
|
||||
7550 20185.751 24.610159 0 3762.7121 -10.932579
|
||||
7600 17392.717 541.77079 0 3762.6442 -0.43384802
|
||||
7650 20068.739 46.210036 0 3762.6432 -0.6828593
|
||||
7700 17724.249 480.46375 0 3762.7321 4.6817369
|
||||
7750 17343.196 551.13155 0 3762.8346 -2.1896616
|
||||
7800 19879.224 81.449925 0 3762.7877 -5.5050054
|
||||
7850 19447.49 161.05987 0 3762.4468 6.5551059
|
||||
7900 19347.279 179.92264 0 3762.752 -0.22128912
|
||||
7950 16111.259 779.90909 0 3763.4756 16.245065
|
||||
8000 18793.831 282.55644 0 3762.8956 2.7542217
|
||||
8050 17743.028 476.45151 0 3762.1974 27.194554
|
||||
8100 19009.972 242.36714 0 3762.7324 1.2892353
|
||||
8150 16678.474 674.54525 0 3763.1516 -10.118094
|
||||
8200 17031.072 609.20451 0 3763.1067 -5.3547397
|
||||
8250 19069.215 231.72951 0 3763.0656 11.653116
|
||||
8300 18974.009 249.2464 0 3762.9518 8.5281104
|
||||
8350 18258.716 381.94584 0 3763.1896 -2.3827747
|
||||
8400 19159.557 215.19237 0 3763.2586 -10.596898
|
||||
8450 18872.368 268.50254 0 3763.3856 -18.567827
|
||||
8500 19220.617 203.86825 0 3763.2417 6.0196396
|
||||
8550 19324.087 184.72918 0 3763.2639 -7.5202105
|
||||
8600 19692.651 116.4876 0 3763.2748 -5.0995987
|
||||
8650 19006.487 243.54291 0 3763.2627 -4.3110571
|
||||
8700 18569.611 324.39458 0 3763.2114 9.70503
|
||||
8750 18603.877 317.36329 0 3762.5258 11.849356
|
||||
8800 19389.768 172.48258 0 3763.1803 10.449119
|
||||
8850 19102.996 225.58959 0 3763.1815 0.71895877
|
||||
8900 19585.652 135.95989 0 3762.9325 1.0242045
|
||||
8950 19161.635 214.28295 0 3762.7338 2.1946644
|
||||
9000 19724.587 110.24248 0 3762.9438 -1.4725699
|
||||
9050 18898.222 263.31908 0 3762.9899 5.2519867
|
||||
9100 18757.963 288.77375 0 3762.4706 6.6961009
|
||||
9150 19828.253 91.178602 0 3763.0773 2.1940149
|
||||
9200 19173.574 212.43267 0 3763.0944 -2.1554184
|
||||
9250 19537.506 144.98302 0 3763.0396 0.49527878
|
||||
9300 17573.062 508.41377 0 3762.6845 13.408224
|
||||
9350 20041.904 51.66773 0 3763.1314 -1.4383526
|
||||
9400 19788.001 98.546699 0 3762.9914 0.94893555
|
||||
9450 19221.146 203.77535 0 3763.2469 -3.6082923
|
||||
9500 19864.374 84.617003 0 3763.2048 -3.1142322
|
||||
9550 18497.395 337.75311 0 3763.1966 5.8593905
|
||||
9600 19968.433 65.464516 0 3763.3224 0.22354534
|
||||
9650 19879.617 82.015812 0 3763.4264 -1.7947438
|
||||
9700 19525.5 147.67058 0 3763.5039 0.9870726
|
||||
9750 19387.903 173.04252 0 3763.3949 6.3543366
|
||||
9800 18996.326 245.74232 0 3763.5804 10.384497
|
||||
9850 19064.592 233.24533 0 3763.7253 -0.7632773
|
||||
9900 19205.165 207.15936 0 3763.6714 7.5682042
|
||||
9950 18962.217 252.13659 0 3763.6582 -1.4248706
|
||||
10000 19978.362 63.931872 0 3763.6285 5.7744071
|
||||
Loop time of 12.1891 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0662276 (0.543334)
|
||||
Neigh time (%) = 0.0338305 (0.277547)
|
||||
Comm time (%) = 3.13 (25.6786)
|
||||
Outpt time (%) = 0.146275 (1.20004)
|
||||
Other time (%) = 8.81278 (72.3004)
|
||||
|
||||
Nlocal: 20.25 ave 39 max 0 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 16.75 ave 39 max 1 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 207.75 ave 533 max 0 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 831
|
||||
Ave neighs/atom = 10.2593
|
||||
Neighbor list builds = 995
|
||||
Dangerous builds = 965
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
50 300 -8237.7876 0 -8184.1576 13746.642 19678.792
|
||||
75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233
|
||||
100 300 -8245.8191 0 -8192.189 9038.4055 19770.872
|
||||
Loop time of 0.468827 on 1 procs for 100 steps with 1912 atoms
|
||||
Loop time of 0.467755 on 1 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.444858 (94.8875)
|
||||
Neigh time (%) = 0.012177 (2.59733)
|
||||
Comm time (%) = 0.00287962 (0.614218)
|
||||
Outpt time (%) = 0.000162363 (0.0346318)
|
||||
Other time (%) = 0.00874996 (1.86635)
|
||||
Pair time (%) = 0.443997 (94.9209)
|
||||
Neigh time (%) = 0.0119872 (2.56271)
|
||||
Comm time (%) = 0.00291729 (0.623679)
|
||||
Outpt time (%) = 0.000121593 (0.0259951)
|
||||
Other time (%) = 0.00873184 (1.86676)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -134,17 +134,17 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
2400 300 -8166.1396 0 -8130.3991 -1504.9194 22459.246
|
||||
2500 300 -8169.094 0 -8133.3536 -119.96486 22578.925
|
||||
2600 304.76063 -8162.5898 0 -8126.2822 2246.5398 22714.478
|
||||
2700 308.04872 -8167.1208 0 -8130.4215 77.151949 22834.156
|
||||
2700 308.04872 -8167.1208 0 -8130.4215 77.151948 22834.156
|
||||
2800 300 -8167.1381 0 -8131.3977 -2885.907 22951.392
|
||||
2900 308.65071 -8164.1796 0 -8127.4086 -7537.8706 23075.955
|
||||
3000 302.42612 -8159.1684 0 -8123.139 -9974.9028 23189.527
|
||||
Loop time of 14.3739 on 1 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 14.4295 on 1 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 13.2614 (92.2603)
|
||||
Neigh time (%) = 0.668749 (4.65252)
|
||||
Comm time (%) = 0.0919657 (0.639809)
|
||||
Outpt time (%) = 0.0896878 (0.623962)
|
||||
Other time (%) = 0.262088 (1.82336)
|
||||
Pair time (%) = 13.3189 (92.3038)
|
||||
Neigh time (%) = 0.661937 (4.5874)
|
||||
Comm time (%) = 0.094722 (0.656449)
|
||||
Outpt time (%) = 0.0895798 (0.620812)
|
||||
Other time (%) = 0.264277 (1.83151)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
50 300 -8239.0761 0 -8185.446 13404.703 19669.87
|
||||
75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549
|
||||
100 300 -8250.5856 0 -8196.9555 6735.754 19818.526
|
||||
Loop time of 0.188913 on 4 procs for 100 steps with 1912 atoms
|
||||
Loop time of 0.201878 on 4 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.143144 (75.7726)
|
||||
Neigh time (%) = 0.00308943 (1.63537)
|
||||
Comm time (%) = 0.0322793 (17.0868)
|
||||
Outpt time (%) = 0.00135803 (0.718866)
|
||||
Other time (%) = 0.00904214 (4.7864)
|
||||
Pair time (%) = 0.147729 (73.177)
|
||||
Neigh time (%) = 0.00303864 (1.50519)
|
||||
Comm time (%) = 0.0390465 (19.3416)
|
||||
Outpt time (%) = 0.0015955 (0.790325)
|
||||
Other time (%) = 0.0104692 (5.18589)
|
||||
|
||||
Nlocal: 478 ave 490 max 468 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
|
@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
2800 300 -8170.4846 0 -8134.7442 -3811.1294 22953.834
|
||||
2900 298.97302 -8165.3476 0 -8129.7295 -4051.2587 23075.955
|
||||
3000 299.96914 -8161.4805 0 -8125.7437 -2883.9458 23201.739
|
||||
Loop time of 5.96503 on 4 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 6.01743 on 4 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 4.40466 (73.8413)
|
||||
Neigh time (%) = 0.172411 (2.89036)
|
||||
Comm time (%) = 1.01152 (16.9576)
|
||||
Outpt time (%) = 0.117442 (1.96885)
|
||||
Other time (%) = 0.258994 (4.34188)
|
||||
Pair time (%) = 4.44472 (73.864)
|
||||
Neigh time (%) = 0.167853 (2.78944)
|
||||
Comm time (%) = 1.03555 (17.2092)
|
||||
Outpt time (%) = 0.116564 (1.93711)
|
||||
Other time (%) = 0.252751 (4.20031)
|
||||
|
||||
Nlocal: 478 ave 512 max 446 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -71,13 +71,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
50 300 -7292.2273 0 -7246.508 7558.4629 19680.84
|
||||
75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503
|
||||
100 300 -7297.4174 0 -7251.698 1627.881 19767.928
|
||||
Loop time of 0.405122 on 1 procs for 100 steps with 1708 atoms
|
||||
Loop time of 0.399141 on 1 procs for 100 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 0.383702 (94.7127)
|
||||
Neigh time (%) = 0.0105722 (2.60963)
|
||||
Comm time (%) = 0.0026319 (0.649657)
|
||||
Outpt time (%) = 0.000149012 (0.0367819)
|
||||
Other time (%) = 0.00806689 (1.99123)
|
||||
Pair time (%) = 0.378168 (94.7454)
|
||||
Neigh time (%) = 0.0104058 (2.60704)
|
||||
Comm time (%) = 0.00260615 (0.652941)
|
||||
Outpt time (%) = 0.000128031 (0.0320766)
|
||||
Other time (%) = 0.00783324 (1.96253)
|
||||
|
||||
Nlocal: 1708 ave 1708 max 1708 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
2800 294.14063 -7249.1464 0 -7219.2748 -17541.566 22952.613
|
||||
2900 307.30441 -7249.4895 0 -7218.281 -17450.515 23071.07
|
||||
3000 304.44871 -7244.9559 0 -7214.0374 -15842.46 23199.297
|
||||
Loop time of 12.4094 on 1 procs for 3000 steps with 1708 atoms
|
||||
Loop time of 12.2391 on 1 procs for 3000 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 11.454 (92.3012)
|
||||
Neigh time (%) = 0.550652 (4.43738)
|
||||
Comm time (%) = 0.0836754 (0.67429)
|
||||
Outpt time (%) = 0.0808086 (0.651189)
|
||||
Other time (%) = 0.240245 (1.93599)
|
||||
Pair time (%) = 11.3049 (92.3669)
|
||||
Neigh time (%) = 0.53402 (4.36321)
|
||||
Comm time (%) = 0.0834522 (0.681847)
|
||||
Outpt time (%) = 0.0808129 (0.660282)
|
||||
Other time (%) = 0.235944 (1.92778)
|
||||
|
||||
Nlocal: 1708 ave 1708 max 1708 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (15 Jan 2010)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -71,13 +71,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062
|
||||
75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777
|
||||
100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395
|
||||
Loop time of 0.182882 on 4 procs for 100 steps with 1708 atoms
|
||||
Loop time of 0.177785 on 4 procs for 100 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 0.130292 (71.2437)
|
||||
Neigh time (%) = 0.00328434 (1.79588)
|
||||
Comm time (%) = 0.0364284 (19.9191)
|
||||
Outpt time (%) = 0.00149232 (0.816002)
|
||||
Other time (%) = 0.011385 (6.22534)
|
||||
Pair time (%) = 0.131347 (73.8801)
|
||||
Neigh time (%) = 0.00335401 (1.88656)
|
||||
Comm time (%) = 0.0329983 (18.5608)
|
||||
Outpt time (%) = 0.00146717 (0.82525)
|
||||
Other time (%) = 0.00861782 (4.84733)
|
||||
|
||||
Nlocal: 427 ave 435 max 419 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
|
@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
2800 300 -7239.3939 0 -7208.9273 -28323.168 22958.719
|
||||
2900 304.87485 -7235.3221 0 -7204.3604 -26726.42 23072.291
|
||||
3000 300 -7233.1367 0 -7202.6701 -27373.287 23200.518
|
||||
Loop time of 5.50481 on 4 procs for 3000 steps with 1708 atoms
|
||||
Loop time of 5.31398 on 4 procs for 3000 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 3.92018 (71.2137)
|
||||
Neigh time (%) = 0.137083 (2.49024)
|
||||
Comm time (%) = 1.05843 (19.2274)
|
||||
Outpt time (%) = 0.109605 (1.99107)
|
||||
Other time (%) = 0.279511 (5.07758)
|
||||
Pair time (%) = 3.89669 (73.3291)
|
||||
Neigh time (%) = 0.137015 (2.57838)
|
||||
Comm time (%) = 0.924654 (17.4004)
|
||||
Outpt time (%) = 0.108387 (2.03966)
|
||||
Other time (%) = 0.247229 (4.65243)
|
||||
|
||||
Nlocal: 427 ave 441 max 411 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Loading…
Reference in New Issue